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Ce4S3F7

Alexandria ALEX

Alex-ID: agm005697212 · 空间群: C2/m (#12)

基础信息

化学式
Ce4S3F7
Alex-ID
agm005697212
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
232.28
ų
晶胞参数 a
3.9316
Å
晶胞参数 b
7.9721
Å
晶胞参数 c
8.1325
Å
α 角
73.03
°
β 角
76.01
°
γ 角
75.72
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4S3F7
Ce
4.00 · 28.6%
S
3.00 · 21.4%
F
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0676
eV/atom
形成能
-3.5915
eV/atom
校正后总能量
-96.3427
eV
原始总能量
-94.3523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
24.1951
总磁矩
3.0078
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

CeS2 Ce3S5 CeF3

计算时间

2023-06-29 16:48:08.757700

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697212).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005697212
data_agm005697212
_cell_length_a     3.93162
_cell_length_b     7.97215
_cell_length_c     8.13252
_cell_angle_alpha  73.02907
_cell_angle_beta   76.01179
_cell_angle_gamma  75.72448
_cell_volume       232.27737
_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 0.66483 0.43475 0.23558 1.00000
  Ce2 Ce 0.33517 0.56525 0.76442 1.00000
  Ce3 Ce 0.89795 0.90463 0.29948 1.00000
  Ce4 Ce 0.10205 0.09537 0.70052 1.00000
  S1 S 0.30421 0.18359 0.20798 1.00000
  S2 S 0.69579 0.81641 0.79202 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  F1 F 0.31901 0.85459 0.50738 1.00000
  F2 F 0.48768 0.24612 0.77853 1.00000
  F3 F 0.82776 0.42469 0.91980 1.00000
  F4 F 0.68099 0.14541 0.49262 1.00000
  F5 F 0.17224 0.57531 0.08020 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.51232 0.75388 0.22147 1.00000
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