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CeTe4F12

Alexandria ALEX

Alex-ID: agm099401498 · 空间群: P1 (#1)

基础信息

化学式
CeTe4F12
Alex-ID
agm099401498
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
360.68
ų
晶胞参数 a
4.5820
Å
晶胞参数 b
9.2431
Å
晶胞参数 c
8.8575
Å
α 角
75.34
°
β 角
88.47
°
γ 角
83.64
°

组成

元素组成(原子分数)
组成信息
化学式
CeTe4F12
Ce
1.00 · 5.9%
Te
4.00 · 23.5%
F
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1406
eV/atom
形成能
-2.5471
eV/atom
校正后总能量
-78.8480
eV
原始总能量
-78.8480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0929
eV
费米能级态密度
4.4752
总磁矩
0.9216
μB

其他信息

原型 ID

AB4C12_1083_spg1

分解产物

Ce2F7 TeF4 Te

计算时间

2025-04-22 05:09:23

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: agm099401498).

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 agm099401498
data_agm099401498
_cell_length_a     4.58197
_cell_length_b     9.24310
_cell_length_c     8.85750
_cell_angle_alpha  75.33669
_cell_angle_beta   88.47404
_cell_angle_gamma  83.64167
_cell_volume       360.67869
_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 0.36879 0.74550 0.73149 1.00000
  Te1 Te 0.13864 0.17136 0.91931 1.00000
  Te2 Te 0.95493 0.40047 0.07193 1.00000
  Te3 Te 0.34807 0.01060 0.23185 1.00000
  Te4 Te 0.51162 0.32091 0.59105 1.00000
  F1 F 0.31188 0.93988 0.82477 1.00000
  F2 F 0.57921 0.31101 0.12122 1.00000
  F3 F 0.35575 0.54818 0.62683 1.00000
  F4 F 0.62382 0.13349 0.52843 1.00000
  F5 F 0.35492 0.87038 0.47732 1.00000
  F6 F 0.22114 0.59298 0.95962 1.00000
  F7 F 0.96343 0.94427 0.25929 1.00000
  F8 F 0.61151 0.43771 0.38459 1.00000
  F9 F 0.86169 0.77945 0.70393 1.00000
  F10 F 0.74548 0.50359 0.87387 1.00000
  F11 F 0.45892 0.82997 0.16382 1.00000
  F12 F 0.09021 0.21026 0.28068 1.00000
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