Th4Fe2I5

Alexandria ALEX

Alex-ID: agm005662904 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Th4Fe2I5

Alex-ID

agm005662904

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

365.37

Å³

晶胞参数 a

4.0320

晶胞参数 b

9.2193

晶胞参数 c

11.0425

α 角

114.68

β 角

100.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th4Fe2I5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.2075

eV/atom

形成能

-0.5859

eV/atom

校正后总能量

-60.8110

原始总能量

-60.8110

电子结构

间接带隙

0.0000

直接带隙

0.0031

费米能级态密度

7.7337

总磁矩

0.7662

μB

其他信息

原型 ID

A2B4C5_397_spg12

分解产物

Th6FeI15 Th4Fe2I3 ThFeI

计算时间

2023-06-24 07:14:51.690148

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: agm005662904).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005662904
data_agm005662904
_cell_length_a     4.03196
_cell_length_b     9.21929
_cell_length_c     11.04249
_cell_angle_alpha  114.68160
_cell_angle_beta   100.51788
_cell_angle_gamma  90.00001
_cell_volume       365.36589
_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 0.66964 0.66964 0.33928 1.00000
  Th2 Th 0.00001 0.30417 0.00001 1.00000
  Th3 Th 0.33036 0.33036 0.66072 1.00000
  Th4 Th 0.99999 0.69583 0.99999 1.00000
  Fe1 Fe 0.55330 0.55328 0.10659 1.00000
  Fe2 Fe 0.44670 0.44672 0.89341 1.00000
  I1 I 0.16636 0.38159 0.33273 1.00000
  I2 I 0.83364 0.61841 0.66727 1.00000
  I3 I 0.16637 0.95113 0.33273 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.83363 0.04887 0.66727 1.00000

获取直接链接