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Th6SnRh8

Alexandria ALEX

Alex-ID: agm073010804 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Th6SnRh8
Alex-ID
agm073010804
元素数
3
位点数
15
空间群
Immm (#71)
晶系
orthorhombic
体积
330.12
ų
晶胞参数 a
8.1392
Å
晶胞参数 b
8.1392
Å
晶胞参数 c
7.9022
Å
α 角
60.96
°
β 角
60.96
°
γ 角
48.12
°

组成

元素组成（原子分数）
组成信息
化学式
Th6SnRh8
Th
6.00 · 40.0%
Sn
1.00 · 6.7%
Rh
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
-0.8151
eV/atom
校正后总能量
-119.5755
eV
原始总能量
-119.5755
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0218
eV
费米能级态密度
7.4438
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_276_spg12

分解产物

Th2SnRh5 ThSnRh ThRh

计算时间

2024-10-07 05:56:48.104868

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: agm073010804).

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 agm073010804
data_agm073010804
_cell_length_a     8.13917
_cell_length_b     8.13917
_cell_length_c     7.90217
_cell_angle_alpha  60.96345
_cell_angle_beta   60.96345
_cell_angle_gamma  48.11536
_cell_volume       330.11631
_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 0.18127 0.18127 0.60255 1.00000
  Th2 Th 0.49998 0.49998 0.25517 1.00000
  Th3 Th 0.18125 0.18125 0.03485 1.00000
  Th4 Th 0.81873 0.81873 0.39745 1.00000
  Th5 Th 0.50002 0.50002 0.74483 1.00000
  Th6 Th 0.81875 0.81875 0.96515 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.45302 0.86712 0.34011 1.00000
  Rh2 Rh 0.54698 0.13288 0.65989 1.00000
  Rh3 Rh 0.19737 0.80263 0.00000 1.00000
  Rh4 Rh 0.33127 0.33127 0.16835 1.00000
  Rh5 Rh 0.86712 0.45302 0.34011 1.00000
  Rh6 Rh 0.80263 0.19737 0.00000 1.00000
  Rh7 Rh 0.66873 0.66873 0.83165 1.00000
  Rh8 Rh 0.13288 0.54698 0.65989 1.00000
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