Y12Cr3(GaSe7)4
Alexandria ALEXAlex-ID: agm016958358 · 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
A3B4C12D28_0_spg1
CrGaSe3 Y2Se3 GaSe
2025-03-11 05:35:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016958358).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm016958358
data_agm016958358
_cell_length_a 10.10266
_cell_length_b 11.98131
_cell_length_c 11.98203
_cell_angle_alpha 65.16053
_cell_angle_beta 65.06335
_cell_angle_gamma 65.09788
_cell_volume 1139.81371
_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
Y1 Y 0.22271 0.22218 0.93626 1.00000
Y2 Y 0.22350 0.71616 0.43207 1.00000
Y3 Y 0.14771 0.45492 0.17290 1.00000
Y4 Y 0.15970 0.95303 0.66607 1.00000
Y5 Y 0.62074 0.25411 0.96952 1.00000
Y6 Y 0.62640 0.75369 0.46810 1.00000
Y7 Y 0.77869 0.80711 0.03482 1.00000
Y8 Y 0.78365 0.32347 0.52472 1.00000
Y9 Y 0.84777 0.58463 0.78138 1.00000
Y10 Y 0.84357 0.07229 0.30876 1.00000
Y11 Y 0.38029 0.77144 0.00106 1.00000
Y12 Y 0.36692 0.29390 0.49443 1.00000
Cr1 Cr 0.00032 0.22722 0.77255 1.00000
Cr2 Cr 0.99944 0.72304 0.27726 1.00000
Cr3 Cr 0.00086 0.97542 0.02444 1.00000
Ga1 Ga 0.66081 0.01954 0.65382 1.00000
Ga2 Ga 0.67173 0.51263 0.14863 1.00000
Ga3 Ga 0.33261 0.09907 0.23609 1.00000
Ga4 Ga 0.33409 0.59650 0.73461 1.00000
Se1 Se 0.66701 0.32831 0.33708 1.00000
Se2 Se 0.66637 0.82924 0.83782 1.00000
Se3 Se 0.33577 0.90904 0.41870 1.00000
Se4 Se 0.33109 0.41447 0.92466 1.00000
Se5 Se 0.55594 0.02680 0.50137 1.00000
Se6 Se 0.57787 0.51650 0.99150 1.00000
Se7 Se 0.51628 0.22444 0.69495 1.00000
Se8 Se 0.51857 0.71688 0.19530 1.00000
Se9 Se 0.91081 0.05050 0.52862 1.00000
Se10 Se 0.91900 0.54241 0.01420 1.00000
Se11 Se 0.42740 0.25522 0.23260 1.00000
Se12 Se 0.43580 0.74903 0.73126 1.00000
Se13 Se 0.48368 0.05267 0.03257 1.00000
Se14 Se 0.48473 0.55178 0.53092 1.00000
Se15 Se 0.08147 0.22529 0.20993 1.00000
Se16 Se 0.08694 0.72591 0.70155 1.00000
Se17 Se 0.89628 0.74372 0.50518 1.00000
Se18 Se 0.89823 0.21282 0.02277 1.00000
Se19 Se 0.23750 0.02973 0.83655 1.00000
Se20 Se 0.24473 0.54359 0.31189 1.00000
Se21 Se 0.86824 0.04459 0.85190 1.00000
Se22 Se 0.85473 0.56531 0.33338 1.00000
Se23 Se 0.10523 0.22314 0.54025 1.00000
Se24 Se 0.10130 0.73116 0.03226 1.00000
Se25 Se 0.76327 0.91696 0.21786 1.00000
Se26 Se 0.76348 0.40698 0.72432 1.00000
Se27 Se 0.13513 0.89992 0.20107 1.00000
Se28 Se 0.13169 0.39399 0.71130 1.00000
