Cs2KGaP2
Alexandria ALEXAlex-ID: agm004750797 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_402_spg72
Cs3GaP2 CsK8(GaP2)3
2022-07-11 17:36:01.905249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004750797).
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 agm004750797
data_agm004750797
_cell_length_a 7.67009
_cell_length_b 6.71617
_cell_length_c 9.42743
_cell_angle_alpha 110.86721
_cell_angle_beta 114.00375
_cell_angle_gamma 90.00000
_cell_volume 408.52654
_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
Cs1 Cs 0.45028 0.17345 0.34689 1.00000
Cs2 Cs 0.54972 0.82655 0.65311 1.00000
Cs3 Cs 0.10339 0.32655 0.65311 1.00000
Cs4 Cs 0.89661 0.67345 0.34689 1.00000
K1 K 0.00000 0.75000 0.00000 1.00000
K2 K 0.00000 0.25000 0.00000 1.00000
Ga1 Ga 0.50000 0.75000 0.00000 1.00000
Ga2 Ga 0.50000 0.25000 0.00000 1.00000
P1 P 0.75549 0.07909 0.15818 1.00000
P2 P 0.40269 0.57909 0.15818 1.00000
P3 P 0.59731 0.42091 0.84182 1.00000
P4 P 0.24451 0.92091 0.84182 1.00000
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