SrZnCrP2H3O10
Alexandria ALEXAlex-ID: agm006337017 · 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
SrPHO4 CrHO2 SrZn2(PO4)2 CrP(H2O3)2
2025-01-22 14:23:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337017).
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 agm006337017
data_agm006337017
_cell_length_a 5.36099
_cell_length_b 5.53188
_cell_length_c 7.39232
_cell_angle_alpha 68.74779
_cell_angle_beta 69.55900
_cell_angle_gamma 71.11864
_cell_volume 186.51938
_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 0.00200 0.99835 0.00016 1.00000
Zn1 Zn 0.49333 0.99666 0.49489 1.00000
Cr1 Cr 0.00081 0.49421 0.49994 1.00000
P1 P 0.40098 0.41955 0.79255 1.00000
P2 P 0.59761 0.57594 0.20766 1.00000
H1 H 0.79750 0.78779 0.74782 1.00000
H2 H 0.18765 0.21003 0.26296 1.00000
H3 H 0.97550 0.97500 0.52080 1.00000
O1 O 0.31524 0.72639 0.74542 1.00000
O2 O 0.72096 0.32557 0.73374 1.00000
O3 O 0.68457 0.26977 0.25350 1.00000
O4 O 0.27801 0.67053 0.26820 1.00000
O5 O 0.28304 0.32228 0.66554 1.00000
O6 O 0.71676 0.67352 0.33442 1.00000
O7 O 0.28684 0.27832 0.01196 1.00000
O8 O 0.71083 0.71973 0.98800 1.00000
O9 O 0.84887 0.83210 0.59480 1.00000
O10 O 0.13950 0.16425 0.41363 1.00000
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