Th5(MnBi)2

Alexandria ALEX

Alex-ID: agm005565002 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Th5(MnBi)2

Alex-ID

agm005565002

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

514.29

Å³

晶胞参数 a

7.9045

晶胞参数 b

7.9898

晶胞参数 c

9.0516

α 角

90.00

β 角

64.11

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th5(MnBi)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.0929

eV/atom

形成能

-0.1812

eV/atom

校正后总能量

-129.6881

原始总能量

-129.6881

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

17.5394

总磁矩

3.5964

μB

其他信息

原型 ID

A2B2C5_567_spg64

分解产物

Th3MnBi Th5MnBi3 Mn

计算时间

2023-06-03 00:27:59.811661

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: agm005565002).

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 agm005565002
data_agm005565002
_cell_length_a     7.90453
_cell_length_b     7.98980
_cell_length_c     9.05161
_cell_angle_alpha  90.00000
_cell_angle_beta   64.11053
_cell_angle_gamma  90.00000
_cell_volume       514.28687
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.44979 0.16660 0.77083 1.00000
  Th4 Th 0.77938 0.83340 0.77083 1.00000
  Th5 Th 0.27938 0.66660 0.77083 1.00000
  Th6 Th 0.94979 0.33340 0.77083 1.00000
  Th7 Th 0.55021 0.83340 0.22917 1.00000
  Th8 Th 0.22062 0.16660 0.22917 1.00000
  Th9 Th 0.72062 0.33340 0.22917 1.00000
  Th10 Th 0.05021 0.66660 0.22917 1.00000
  Mn1 Mn 0.12251 0.38275 1.00000 1.00000
  Mn2 Mn 0.87749 0.61725 0.00000 1.00000
  Mn3 Mn 0.37749 0.88275 0.00000 1.00000
  Mn4 Mn 0.62251 0.11725 1.00000 1.00000
  Bi1 Bi 0.21229 0.00000 0.57543 1.00000
  Bi2 Bi 0.71229 0.50000 0.57543 1.00000
  Bi3 Bi 0.78771 0.00000 0.42457 1.00000
  Bi4 Bi 0.28771 0.50000 0.42457 1.00000

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