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ThCo2Rh3

Alexandria ALEX

Alex-ID: agm033863063 · 空间群: Cmmm (#65)

基础信息

化学式
ThCo2Rh3
Alex-ID
agm033863063
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
97.70
ų
晶胞参数 a
5.2596
Å
晶胞参数 b
5.2596
Å
晶胞参数 c
4.2920
Å
α 角
90.00
°
β 角
90.00
°
γ 角
124.63
°

组成

元素组成(原子分数)
组成信息
化学式
ThCo2Rh3
Th
1.00 · 16.7%
Co
2.00 · 33.3%
Rh
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1487
eV/atom
形成能
-0.3245
eV/atom
校正后总能量
-45.6714
eV
原始总能量
-45.6714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
8.9674
总磁矩
3.4873
μB

其他信息

原型 ID

AB2C3_495_spg1

分解产物

ThRh3 Co

计算时间

2024-09-13 13:12:13.316974

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: agm033863063).

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 agm033863063
data_agm033863063
_cell_length_a     5.25962
_cell_length_b     5.25962
_cell_length_c     4.29196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.62503
_cell_volume       97.70229
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.18035 0.81965 0.00000 1.00000
  Rh2 Rh 0.81965 0.18035 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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