SrCrCdP2H3O10
Alexandria ALEXAlex-ID: agm006337058 · 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
ABCD2E3F10_3_spg1
SrCdP2O7 CrHO2 H2O
2025-02-27 07:29:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337058).
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 agm006337058
data_agm006337058
_cell_length_a 5.40905
_cell_length_b 5.69091
_cell_length_c 7.40229
_cell_angle_alpha 69.51776
_cell_angle_beta 69.85406
_cell_angle_gamma 73.05516
_cell_volume 196.57432
_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
Sr1 Sr 0.00525 0.99802 0.99928 1.00000
Cr1 Cr 0.00082 0.49378 0.49995 1.00000
Cd1 Cd 0.49480 0.99835 0.49222 1.00000
P1 P 0.39756 0.41436 0.79978 1.00000
P2 P 0.60204 0.58309 0.19849 1.00000
H1 H 0.81145 0.77575 0.75430 1.00000
H2 H 0.16628 0.22230 0.26139 1.00000
H3 H 0.97847 0.96523 0.52649 1.00000
O1 O 0.30928 0.70617 0.76841 1.00000
O2 O 0.71204 0.33465 0.73130 1.00000
O3 O 0.69094 0.29300 0.22517 1.00000
O4 O 0.28811 0.66335 0.27110 1.00000
O5 O 0.27170 0.32776 0.67044 1.00000
O6 O 0.73235 0.66703 0.32676 1.00000
O7 O 0.29291 0.26153 0.01544 1.00000
O8 O 0.70301 0.74164 0.98311 1.00000
O9 O 0.87147 0.81357 0.60067 1.00000
O10 O 0.11152 0.18041 0.41169 1.00000
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