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CeInF7

Alexandria ALEX

Alex-ID: agm024130058 · 空间群: P2_1 (#4)

基础信息

化学式
CeInF7
Alex-ID
agm024130058
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
294.17
ų
晶胞参数 a
5.8959
Å
晶胞参数 b
6.1027
Å
晶胞参数 c
8.3466
Å
α 角
78.39
°
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
CeInF7
Ce
2.00 · 11.1%
In
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-3.5312
eV/atom
校正后总能量
-100.8565
eV
原始总能量
-100.8565
eV

电子结构

间接带隙
2.1726
eV
直接带隙
2.1768
eV
费米能级态密度
0.0000
总磁矩
0.1635
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

CeF4 InF3

计算时间

2024-09-26 05:55:56.252511

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: agm024130058).

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 agm024130058
data_agm024130058
_cell_length_a     5.89591
_cell_length_b     6.10266
_cell_length_c     8.34660
_cell_angle_alpha  78.38644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.16878
_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 0.75706 0.66555 0.30352 1.00000
  Ce2 Ce 0.25706 0.33445 0.69648 1.00000
  In1 In 0.76228 0.80822 0.77079 1.00000
  In2 In 0.26228 0.19178 0.22921 1.00000
  F1 F 0.44257 0.53899 0.48554 1.00000
  F2 F 0.94257 0.46101 0.51446 1.00000
  F3 F 0.48350 0.91755 0.23569 1.00000
  F4 F 0.98350 0.08245 0.76431 1.00000
  F5 F 0.75253 0.76024 0.02504 1.00000
  F6 F 0.25253 0.23976 0.97496 1.00000
  F7 F 0.00668 0.94441 0.24208 1.00000
  F8 F 0.50668 0.05559 0.75792 1.00000
  F9 F 0.56015 0.38785 0.22404 1.00000
  F10 F 0.06015 0.61215 0.77596 1.00000
  F11 F 0.54263 0.53351 0.79066 1.00000
  F12 F 0.04263 0.46649 0.20934 1.00000
  F13 F 0.75450 0.86065 0.51530 1.00000
  F14 F 0.25450 0.13935 0.48470 1.00000
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