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On the combinatorics of crystal structures: number of Wyckoff sequences of given length

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00555936" target="_blank" >RIV/68378271:_____/22:00555936 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1107/S2053273321013565" target="_blank" >https://doi.org/10.1107/S2053273321013565</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1107/S2053273321013565" target="_blank" >10.1107/S2053273321013565</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    On the combinatorics of crystal structures: number of Wyckoff sequences of given length

  • Original language description

    A formula for the calculation of the number of Wyckoff sequences of a given length is presented, based on the combinatorics of multisets with finite multiplicities and a generating function approach, assuming a certain spacegroup type and taking into account the number of non-fixed and fixed Wyckoff positions, respectively. The formula is applied to the 44 distinguishable combinatorial types of the 230 space-group types. A comparison is made between the calculated frequencies of occurrence ofWyckoff sequences of given space-group type and length and the observed ones for actual crystal structures , as retrieved from the Pearson's Crystal Data Crystal Structure Database for Inorganic Compounds.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

    <a href="/en/project/GA18-10438S" target="_blank" >GA18-10438S: Quantitative Structure Descriptors for Standard and Modulated Crystals: Crystal Structure Systematics, Interpretation, and Prediction</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2022

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Acta Crystallographica Section A-Foundation and Advances

  • ISSN

    2053-2733

  • e-ISSN

    2053-2733

  • Volume of the periodical

    78

  • Issue of the periodical within the volume

    Mar.

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    6

  • Pages from-to

    149-154

  • UT code for WoS article

    000763571200006

  • EID of the result in the Scopus database

    2-s2.0-85125553554