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Th2Mn3Ge5

Alexandria ALEX

Alex-ID: agm005608276 · 空间群: Ibam (#72)

基础信息

化学式
Th2Mn3Ge5
Alex-ID
agm005608276
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
358.87
ų
晶胞参数 a
5.8890
Å
晶胞参数 b
8.4313
Å
晶胞参数 c
8.4313
Å
α 角
71.82
°
β 角
69.56
°
γ 角
69.56
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Mn3Ge5
Th
4.00 · 20.0%
Mn
6.00 · 30.0%
Ge
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-0.4362
eV/atom
校正后总能量
-139.6043
eV
原始总能量
-139.6042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
14.8000
总磁矩
10.1796
μB

其他信息

原型 ID

A2B3C5_62_spg72

分解产物

Th3Mn2Ge7 Th(MnGe)2 Th(MnGe)6

计算时间

2023-06-24 21:29:36.442777

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: agm005608276).

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 agm005608276
data_agm005608276
_cell_length_a     5.88895
_cell_length_b     8.43133
_cell_length_c     8.43133
_cell_angle_alpha  71.82362
_cell_angle_beta   69.55975
_cell_angle_gamma  69.55977
_cell_volume       358.86531
_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 0.13608 0.59984 0.12800 1.00000
  Th2 Th 0.63608 0.12800 0.59984 1.00000
  Th3 Th 0.86392 0.40016 0.87200 1.00000
  Th4 Th 0.36392 0.87200 0.40016 1.00000
  Mn1 Mn 0.35654 0.55037 0.73654 1.00000
  Mn2 Mn 0.85654 0.73654 0.55037 1.00000
  Mn3 Mn 0.64346 0.44963 0.26346 1.00000
  Mn4 Mn 0.14346 0.26346 0.44963 1.00000
  Mn5 Mn 0.25000 0.00000 0.00000 1.00000
  Mn6 Mn 0.75000 0.00000 0.00000 1.00000
  Ge1 Ge 0.40620 0.26520 0.92240 1.00000
  Ge2 Ge 0.90620 0.92240 0.26520 1.00000
  Ge3 Ge 0.59380 0.73480 0.07760 1.00000
  Ge4 Ge 0.09380 0.07760 0.73480 1.00000
  Ge5 Ge 0.46573 0.78427 0.78427 1.00000
  Ge6 Ge 0.53427 0.21573 0.21573 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.03427 0.21573 0.21573 1.00000
  Ge10 Ge 0.96573 0.78427 0.78427 1.00000
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