CaMgS2
Alexandria ALEXAlex-ID: agm071265664 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_11068_spg212
MgS CaS
2024-08-07 02:28:15.058973
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071265664).
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 agm071265664
data_agm071265664
_cell_length_a 11.36048
_cell_length_b 11.36048
_cell_length_c 11.36048
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1466.18907
_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 0.12500 0.31628 0.93372 1.00000
Ca2 Ca 0.37500 0.68372 0.43372 1.00000
Ca3 Ca 0.87500 0.81628 0.56628 1.00000
Ca4 Ca 0.62500 0.18372 0.06628 1.00000
Ca5 Ca 0.93372 0.12500 0.31628 1.00000
Ca6 Ca 0.43372 0.37500 0.68372 1.00000
Ca7 Ca 0.56628 0.87500 0.81628 1.00000
Ca8 Ca 0.06628 0.62500 0.18372 1.00000
Ca9 Ca 0.31628 0.93372 0.12500 1.00000
Ca10 Ca 0.68372 0.43372 0.37500 1.00000
Ca11 Ca 0.81628 0.56628 0.87500 1.00000
Ca12 Ca 0.18372 0.06628 0.62500 1.00000
Mg1 Mg 0.12500 0.63930 0.61070 1.00000
Mg2 Mg 0.37500 0.36070 0.11070 1.00000
Mg3 Mg 0.87500 0.13930 0.88930 1.00000
Mg4 Mg 0.62500 0.86070 0.38930 1.00000
Mg5 Mg 0.61070 0.12500 0.63930 1.00000
Mg6 Mg 0.11070 0.37500 0.36070 1.00000
Mg7 Mg 0.88930 0.87500 0.13930 1.00000
Mg8 Mg 0.38930 0.62500 0.86070 1.00000
Mg9 Mg 0.63930 0.61070 0.12500 1.00000
Mg10 Mg 0.36070 0.11070 0.37500 1.00000
Mg11 Mg 0.13930 0.88930 0.87500 1.00000
Mg12 Mg 0.86070 0.38930 0.62500 1.00000
S1 S 0.58732 0.40278 0.15481 1.00000
S2 S 0.91268 0.59722 0.65481 1.00000
S3 S 0.41268 0.90278 0.34519 1.00000
S4 S 0.08732 0.09722 0.84519 1.00000
S5 S 0.15481 0.58732 0.40278 1.00000
S6 S 0.65481 0.91268 0.59722 1.00000
S7 S 0.34519 0.41268 0.90278 1.00000
S8 S 0.84519 0.08732 0.09722 1.00000
S9 S 0.40278 0.15481 0.58732 1.00000
S10 S 0.59722 0.65481 0.91268 1.00000
S11 S 0.90278 0.34519 0.41268 1.00000
S12 S 0.09722 0.84519 0.08732 1.00000
S13 S 0.65278 0.33732 0.59519 1.00000
S14 S 0.84722 0.66268 0.09519 1.00000
S15 S 0.15278 0.16268 0.40481 1.00000
S16 S 0.34722 0.83732 0.90481 1.00000
S17 S 0.83732 0.90481 0.34722 1.00000
S18 S 0.16268 0.40481 0.15278 1.00000
S19 S 0.66268 0.09519 0.84722 1.00000
S20 S 0.33732 0.59519 0.65278 1.00000
S21 S 0.40481 0.15278 0.16268 1.00000
S22 S 0.90481 0.34722 0.83732 1.00000
S23 S 0.59519 0.65278 0.33732 1.00000
S24 S 0.09519 0.84722 0.66268 1.00000
