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ThInF7

Alexandria ALEX

Alex-ID: agm024188986 · 空间群: P2_1 (#4)

基础信息

化学式
ThInF7
Alex-ID
agm024188986
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
311.24
ų
晶胞参数 a
6.2149
Å
晶胞参数 b
6.0172
Å
晶胞参数 c
8.4903
Å
α 角
90.00
°
β 角
101.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThInF7
Th
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
0.0021
eV/atom
形成能
-3.7782
eV/atom
校正后总能量
-108.2790
eV
原始总能量
-108.2790
eV

电子结构

间接带隙
5.6305
eV
直接带隙
5.6325
eV
费米能级态密度
0.0000
总磁矩
0.1368
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

ThInF7

计算时间

2024-12-03 04:01:21

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: agm024188986).

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 agm024188986
data_agm024188986
_cell_length_a     6.21490
_cell_length_b     6.01725
_cell_length_c     8.49031
_cell_angle_alpha  90.00000
_cell_angle_beta   101.40774
_cell_angle_gamma  90.00000
_cell_volume       311.23646
_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
  Th1 Th 0.83379 0.24455 0.30176 1.00000
  Th2 Th 0.16621 0.74455 0.69824 1.00000
  In1 In 0.69117 0.23991 0.77227 1.00000
  In2 In 0.30883 0.73991 0.22773 1.00000
  F1 F 0.96686 0.53719 0.48582 1.00000
  F2 F 0.03314 0.03719 0.51418 1.00000
  F3 F 0.57066 0.51316 0.23904 1.00000
  F4 F 0.42934 0.01316 0.76096 1.00000
  F5 F 0.73013 0.24640 0.02227 1.00000
  F6 F 0.26987 0.74640 0.97773 1.00000
  F7 F 0.55719 0.98538 0.24485 1.00000
  F8 F 0.44281 0.48538 0.75515 1.00000
  F9 F 0.09888 0.46018 0.21345 1.00000
  F10 F 0.90112 0.96018 0.78655 1.00000
  F11 F 0.94864 0.47132 0.79097 1.00000
  F12 F 0.05136 0.97132 0.20903 1.00000
  F13 F 0.64480 0.23922 0.52071 1.00000
  F14 F 0.35520 0.73922 0.47929 1.00000
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