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ThMn3(GaRh2)4

Alexandria ALEX

Alex-ID: agm045028126 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
ThMn3(GaRh2)4
Alex-ID
agm045028126
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
242.73
ų
晶胞参数 a
15.3113
Å
晶胞参数 b
15.3113
Å
晶胞参数 c
15.3113
Å
α 角
16.17
°
β 角
16.17
°
γ 角
16.17
°

组成

元素组成（原子分数）
组成信息
化学式
ThMn3(GaRh2)4
Th
1.00 · 6.3%
Mn
3.00 · 18.8%
Ga
4.00 · 25.0%
Rh
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
-0.6079
eV/atom
校正后总能量
-115.5856
eV
原始总能量
-115.5855
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2073
总磁矩
12.9648
μB

其他信息

原型 ID

AB3C4D8_28_spg166

分解产物

Th2GaRh5 MnGaRh2 MnGa2Rh3 Mn

计算时间

2024-10-23 18:25:18.370799

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: agm045028126).

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 agm045028126
data_agm045028126
_cell_length_a     15.31133
_cell_length_b     15.31133
_cell_length_c     15.31133
_cell_angle_alpha  16.17127
_cell_angle_beta   16.17127
_cell_angle_gamma  16.17127
_cell_volume       242.72961
_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 0.75679 0.75679 0.75679 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24321 0.24321 0.24321 1.00000
  Ga1 Ga 0.87219 0.87219 0.87219 1.00000
  Ga2 Ga 0.61499 0.61499 0.61499 1.00000
  Ga3 Ga 0.38501 0.38501 0.38501 1.00000
  Ga4 Ga 0.12781 0.12781 0.12781 1.00000
  Rh1 Rh 0.18587 0.18587 0.18587 1.00000
  Rh2 Rh 0.93115 0.93115 0.93115 1.00000
  Rh3 Rh 0.70024 0.70024 0.70024 1.00000
  Rh4 Rh 0.44210 0.44210 0.44210 1.00000
  Rh5 Rh 0.55790 0.55790 0.55790 1.00000
  Rh6 Rh 0.29976 0.29976 0.29976 1.00000
  Rh7 Rh 0.06885 0.06885 0.06885 1.00000
  Rh8 Rh 0.81413 0.81413 0.81413 1.00000
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