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emmo-repo / domain-crystallography

EMMO domain ontology to describe crystallography.
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Concept: crystal structure model #5

Closed jamesrhester closed 1 year ago

jamesrhester commented 2 years ago

(An example of how issues could be used to develop the ontology)

Knowledge domain resources

Related

https://dictionary.iucr.org/crystal: historical, reciprocal and direct space definitions. Expert discussions also raised the issue of different dimensionality crystals, quasicrystals and so on.

https://en.wikipedia.org/wiki/Crystal: information as above, as well as history of the term, some discussion of various types of crystal including quasicrystals and crystal defects.

Comments

The vast majority of crystal structures are formed of arrangements of atoms that are periodic in 3 dimensions (400,000 according to Wikipedia reference 20). Therefore it is important that this very common model is captured by our concept definition.

General Concept Info

IRI: TBA

OWL type: TBA

Concept elucidation

A model consisting of a space-filling infinite array of repeating volume units, where each volume unit contains an identical arrangement of atoms. The volume unit is called a "unit cell".

Preferred label

"conventional crystal structure model"

Alternate labels

"crystal", "three-dimensional crystal", "periodic crystal"

Discussion:

The vast majority (>99.99%) of machine-readable crystal structures have been determined based on this model, therefore it should have a place in the ontology.

jamesrhester commented 1 year ago

Replaced by draft in subdirectory.