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ThMnF7

Alexandria ALEX

Alex-ID: agm024237130 · 空间群: P2_1 (#4)

基础信息

化学式
ThMnF7
Alex-ID
agm024237130
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
286.80
ų
晶胞参数 a
6.0818
Å
晶胞参数 b
5.8321
Å
晶胞参数 c
8.2438
Å
α 角
90.00
°
β 角
101.24
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThMnF7
Th
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0096
eV/atom
形成能
-3.7356
eV/atom
校正后总能量
-120.3128
eV
原始总能量
-116.9511
eV

电子结构

间接带隙
1.7362
eV
直接带隙
1.8118
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

MnF3 ThF4

计算时间

2024-12-21 11:09:22

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: agm024237130).

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 agm024237130
data_agm024237130
_cell_length_a     6.08179
_cell_length_b     5.83212
_cell_length_c     8.24384
_cell_angle_alpha  90.00000
_cell_angle_beta   101.24010
_cell_angle_gamma  90.00000
_cell_volume       286.79813
_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 0.16539 0.30176 0.19991 1.00000
  Th2 Th 0.83461 0.80176 0.80009 1.00000
  Mn1 Mn 0.30818 0.29235 0.72638 1.00000
  Mn2 Mn 0.69182 0.79235 0.27362 1.00000
  F1 F 0.94254 0.12114 0.97853 1.00000
  F2 F 0.05746 0.62114 0.02147 1.00000
  F3 F 0.44903 0.57181 0.26494 1.00000
  F4 F 0.55097 0.07181 0.73506 1.00000
  F5 F 0.44107 0.04360 0.25348 1.00000
  F6 F 0.55893 0.54360 0.74652 1.00000
  F7 F 0.93956 0.00269 0.28911 1.00000
  F8 F 0.06044 0.50269 0.71089 1.00000
  F9 F 0.27406 0.29950 0.49509 1.00000
  F10 F 0.72594 0.79950 0.50491 1.00000
  F11 F 0.35151 0.28727 0.95769 1.00000
  F12 F 0.64849 0.78727 0.04231 1.00000
  F13 F 0.90160 0.50393 0.29199 1.00000
  F14 F 0.09840 0.00393 0.70801 1.00000
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