NaAlCrAs2(O4F)2
Alexandria ALEXAlex-ID: agm010349062 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E2F8_2_spg1
NaCrAs2O7 Na2O9 CrAsO4 AlAsO4 NaCrAsO4F AlF3
2025-02-21 19:23:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010349062).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm010349062
data_agm010349062
_cell_length_a 5.43480
_cell_length_b 5.45333
_cell_length_c 7.26992
_cell_angle_alpha 105.90276
_cell_angle_beta 105.98225
_cell_angle_gamma 103.55399
_cell_volume 187.69150
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.32598 0.66993 0.25378 1.00000
Al1 Al 0.99608 0.99950 0.49973 1.00000
Cr1 Cr 0.99103 0.99230 0.99089 1.00000
As1 As 0.30851 0.68034 0.73449 1.00000
As2 As 0.68504 0.30870 0.25454 1.00000
O1 O 0.63568 0.75967 0.90837 1.00000
O2 O 0.29827 0.89594 0.60418 1.00000
O3 O 0.21790 0.35927 0.57121 1.00000
O4 O 0.89927 0.30424 0.11485 1.00000
O5 O 0.12151 0.70430 0.89585 1.00000
O6 O 0.76014 0.63138 0.41499 1.00000
O7 O 0.68411 0.07558 0.36971 1.00000
O8 O 0.35953 0.24312 0.08602 1.00000
F1 F 0.06132 0.92368 0.24966 1.00000
F2 F 0.92583 0.06749 0.74034 1.00000
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