Th5FeSe4

Alexandria ALEX

Alex-ID: agm063324908 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Th5FeSe4

Alex-ID

agm063324908

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

260.08

Å³

晶胞参数 a

11.5562

晶胞参数 b

11.5562

晶胞参数 c

11.5562

α 角

160.22

β 角

150.09

γ 角

36.11

组成

元素组成（原子分数）

组成信息

化学式

Th5FeSe4

5.00 · 50.0%

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0191

eV/atom

形成能

-1.2536

eV/atom

校正后总能量

-72.0735

原始总能量

-72.0735

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.7918

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_11_spg65

分解产物

Th2Fe2Se Th8FeSe7 Th7Fe3

计算时间

2025-02-02 01:32:43

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: agm063324908).

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

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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 agm063324908
data_agm063324908
_cell_length_a     11.55618
_cell_length_b     11.55618
_cell_length_c     11.55618
_cell_angle_alpha  160.22161
_cell_angle_beta   150.09492
_cell_angle_gamma  36.11253
_cell_volume       260.07694
_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 0.08302 0.58302 0.50000 1.00000
  Th2 Th 0.29606 0.79606 0.50000 1.00000
  Th3 Th 0.70394 0.20394 0.50000 1.00000
  Th4 Th 0.50000 0.00000 0.50000 1.00000
  Th5 Th 0.91698 0.41698 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39690 0.39690 0.00000 1.00000
  Se2 Se 0.80757 0.80757 0.00000 1.00000
  Se3 Se 0.19243 0.19243 0.00000 1.00000
  Se4 Se 0.60310 0.60310 0.00000 1.00000

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