Crystallography Open Database

Information card for entry 1540504

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Structure parameters

Common name	Barium aluminum phosphide (3/1/3)
Chemical name	Barium aluminum phosphide (3/1/3)
Formula	Al Ba3 P3
Calculated formula	Al Ba3 P3
SMILES	[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[P-]1[Al]([P-][Al]1([P-2])[P-2])([P-2])[P-2]
Title of publication	Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)
Authors of publication	Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen
Journal of publication	Crystals
Year of publication	2015
Journal volume	5
Journal issue	4
Pages of publication	433
a	19.3572 ± 0.0014 Å
b	6.7433 ± 0.0005 Å
c	12.9707 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1693.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540504.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540504.cif
170123	2015-11-06	cif/ Adding structures of 1540504 via cif-deposit CGI script.	1540504.cif