Ce2Pm5S12
Alexandria ALEXAlex-ID: agm003370261 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_109_spg12
PmS2 CePm2S5
2022-02-08 10:41:37.792617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370261).
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 agm003370261
data_agm003370261
_cell_length_a 7.59695
_cell_length_b 8.60941
_cell_length_c 9.08124
_cell_angle_alpha 106.31127
_cell_angle_beta 90.00000
_cell_angle_gamma 116.18048
_cell_volume 506.24888
_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
Ce1 Ce 0.74887 1.00000 1.00000 1.00000
Ce2 Ce 0.25113 0.00000 0.00000 1.00000
Pm1 Pm 0.29393 0.58786 0.63453 1.00000
Pm2 Pm 0.31222 0.62444 0.17466 1.00000
Pm3 Pm 0.00000 0.00000 0.50000 1.00000
Pm4 Pm 0.68778 0.37556 0.82534 1.00000
Pm5 Pm 0.70607 0.41214 0.36547 1.00000
S1 S 0.98709 0.97417 0.19415 1.00000
S2 S 0.09440 0.63864 0.90352 1.00000
S3 S 0.54424 0.63864 0.90352 1.00000
S4 S 0.10424 0.70267 0.43561 1.00000
S5 S 0.59842 0.70267 0.43561 1.00000
S6 S 0.49741 0.99481 0.78126 1.00000
S7 S 0.50259 0.00519 0.21874 1.00000
S8 S 0.89576 0.29733 0.56439 1.00000
S9 S 0.40158 0.29733 0.56439 1.00000
S10 S 0.90560 0.36136 0.09648 1.00000
S11 S 0.45576 0.36136 0.09648 1.00000
S12 S 0.01291 0.02583 0.80585 1.00000
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