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Th4FeI5

Alexandria ALEX

Alex-ID: agm013665798 · 空间群: Cmmm (#65)

基础信息

化学式
Th4FeI5
Alex-ID
agm013665798
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
379.04
ų
晶胞参数 a
10.3090
Å
晶胞参数 b
10.3090
Å
晶胞参数 c
9.2576
Å
α 角
90.00
°
β 角
90.00
°
γ 角
157.34
°

组成

元素组成(原子分数)
组成信息
化学式
Th4FeI5
Th
4.00 · 40.0%
Fe
1.00 · 10.0%
I
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0366
eV/atom
形成能
-0.7985
eV/atom
校正后总能量
-53.8875
eV
原始总能量
-53.8875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.6716
总磁矩
0.0006
μB

其他信息

原型 ID

AB4C5_9_spg12

分解产物

Th4Fe2I3 Th ThI2

计算时间

2025-01-06 09:18:52

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: agm013665798).

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 agm013665798
data_agm013665798
_cell_length_a     10.30900
_cell_length_b     10.30900
_cell_length_c     9.25763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.34048
_cell_volume       379.03600
_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 0.63534 0.36466 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.30557 1.00000
  Th3 Th 0.36466 0.63534 0.50000 1.00000
  Th4 Th 0.00000 0.00000 0.69443 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  I1 I 0.16009 0.83991 0.23086 1.00000
  I2 I 0.16009 0.83991 0.76914 1.00000
  I3 I 0.83991 0.16009 0.23086 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.83991 0.16009 0.76914 1.00000
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