CaLaSi4
Alexandria ALEXAlex-ID: agm005777426 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_302_spg55
CaLaSi4
2023-07-31 08:18:15.958063
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777426).
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 agm005777426
data_agm005777426
_cell_length_a 4.35893
_cell_length_b 8.33688
_cell_length_c 14.44265
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 524.84377
_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
Ca1 Ca 0.00000 0.64004 0.08702 1.00000
Ca2 Ca 0.00000 0.35996 0.91298 1.00000
Ca3 Ca 0.00000 0.14004 0.41298 1.00000
Ca4 Ca 0.00000 0.85996 0.58702 1.00000
La1 La 0.00000 0.62396 0.36092 1.00000
La2 La 0.00000 0.37604 0.63908 1.00000
La3 La 0.00000 0.12396 0.13908 1.00000
La4 La 0.00000 0.87604 0.86092 1.00000
Si1 Si 0.50000 0.81243 0.19422 1.00000
Si2 Si 0.50000 0.18757 0.80578 1.00000
Si3 Si 0.50000 0.31243 0.30578 1.00000
Si4 Si 0.50000 0.68757 0.69422 1.00000
Si5 Si 0.50000 0.87394 0.03364 1.00000
Si6 Si 0.50000 0.12606 0.96636 1.00000
Si7 Si 0.50000 0.37394 0.46636 1.00000
Si8 Si 0.50000 0.62606 0.53364 1.00000
Si9 Si 0.50000 0.88568 0.44101 1.00000
Si10 Si 0.50000 0.11432 0.55899 1.00000
Si11 Si 0.50000 0.38568 0.05899 1.00000
Si12 Si 0.50000 0.61432 0.94101 1.00000
Si13 Si 0.50000 0.02712 0.29467 1.00000
Si14 Si 0.50000 0.97288 0.70533 1.00000
Si15 Si 0.50000 0.52712 0.20533 1.00000
Si16 Si 0.50000 0.47288 0.79467 1.00000
