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ThMn2Ge2Rh7

Alexandria ALEX

Alex-ID: agm034849009 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
ThMn2Ge2Rh7
Alex-ID
agm034849009
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
183.20
ų
晶胞参数 a
10.8085
Å
晶胞参数 b
10.8085
Å
晶胞参数 c
10.8085
Å
α 角
157.60
°
β 角
157.60
°
γ 角
31.89
°

组成

元素组成（原子分数）
组成信息
化学式
ThMn2Ge2Rh7
Th
1.00 · 8.3%
Mn
2.00 · 16.7%
Ge
2.00 · 16.7%
Rh
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-0.5584
eV/atom
校正后总能量
-93.1571
eV
原始总能量
-93.1571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
9.7650
总磁矩
9.2121
μB

其他信息

原型 ID

AB2C2D7_291_spg2

分解产物

Th(Ge2Rh3)2 Mn3Rh13 Mn2GeRh3 Th4GeRh12

计算时间

2024-11-02 02:23:19.699684

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: agm034849009).

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 agm034849009
data_agm034849009
_cell_length_a     10.80845
_cell_length_b     10.80845
_cell_length_c     10.80845
_cell_angle_alpha  157.60090
_cell_angle_beta   157.60090
_cell_angle_gamma  31.88565
_cell_volume       183.20367
_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
  Mn1 Mn 0.17407 0.17407 0.00000 1.00000
  Mn2 Mn 0.82593 0.82593 0.00000 1.00000
  Ge1 Ge 0.32743 0.32743 0.00000 1.00000
  Ge2 Ge 0.67257 0.67257 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Rh3 Rh 0.75000 0.25000 0.50000 1.00000
  Rh4 Rh 0.10127 0.60127 0.50000 1.00000
  Rh5 Rh 0.60127 0.10127 0.50000 1.00000
  Rh6 Rh 0.39873 0.89873 0.50000 1.00000
  Rh7 Rh 0.89873 0.39873 0.50000 1.00000
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