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CeTiF7

Alexandria ALEX

Alex-ID: agm024139527 · 空间群: P2_1 (#4)

基础信息

化学式
CeTiF7
Alex-ID
agm024139527
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
283.88
ų
晶胞参数 a
5.7267
Å
晶胞参数 b
6.1138
Å
晶胞参数 c
8.2980
Å
α 角
77.73
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeTiF7
Ce
2.00 · 11.1%
Ti
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-4.0435
eV/atom
校正后总能量
-120.3281
eV
原始总能量
-120.3280
eV

电子结构

间接带隙
0.0064
eV
直接带隙
0.0243
eV
费米能级态密度
14.3139
总磁矩
2.0535
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

CeTiF7

计算时间

2024-11-01 19:41:33.405928

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: agm024139527).

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 agm024139527
data_agm024139527
_cell_length_a     5.72666
_cell_length_b     6.11375
_cell_length_c     8.29797
_cell_angle_alpha  77.72781
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.88462
_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 0.76217 0.16369 0.30848 1.00000
  Ce2 Ce 0.26217 0.83631 0.69152 1.00000
  Ti1 Ti 0.75149 0.30850 0.77765 1.00000
  Ti2 Ti 0.25149 0.69150 0.22235 1.00000
  F1 F 0.73948 0.35252 0.54462 1.00000
  F2 F 0.23948 0.64748 0.45538 1.00000
  F3 F 0.50072 0.09813 0.79441 1.00000
  F4 F 0.00072 0.90187 0.20559 1.00000
  F5 F 0.97697 0.07874 0.78987 1.00000
  F6 F 0.47697 0.92126 0.21013 1.00000
  F7 F 0.98298 0.54050 0.75705 1.00000
  F8 F 0.48298 0.45950 0.24295 1.00000
  F9 F 0.75809 0.26812 0.01044 1.00000
  F10 F 0.25809 0.73188 0.98956 1.00000
  F11 F 0.58597 0.93327 0.52406 1.00000
  F12 F 0.08597 0.06673 0.47594 1.00000
  F13 F 0.51841 0.53530 0.77052 1.00000
  F14 F 0.01841 0.46470 0.22948 1.00000
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