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Tm6Ir3Ru2Rh

Alexandria ALEX

Alex-ID: agm040504129 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tm6Ir3Ru2Rh
Alex-ID
agm040504129
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
229.33
ų
晶胞参数 a
8.2513
Å
晶胞参数 b
8.2513
Å
晶胞参数 c
8.2513
Å
α 角
146.49
°
β 角
131.74
°
γ 角
60.04
°

组成

元素组成（原子分数）
组成信息
化学式
Tm6Ir3Ru2Rh
Tm
6.00 · 50.0%
Ir
3.00 · 25.0%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8039
eV/atom
校正后总能量
-88.9623
eV
原始总能量
-88.9623
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
4.5010
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_208_spg12

分解产物

Tm6Ir3Ru2Rh

计算时间

2024-11-08 20:04:41.172747

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: agm040504129).

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 agm040504129
data_agm040504129
_cell_length_a     8.25128
_cell_length_b     8.25128
_cell_length_c     8.25128
_cell_angle_alpha  146.48900
_cell_angle_beta   131.73533
_cell_angle_gamma  60.03503
_cell_volume       229.33184
_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
  Tm1 Tm 0.41819 0.16736 0.25083 1.00000
  Tm2 Tm 0.08347 0.83264 0.25083 1.00000
  Tm3 Tm 0.58181 0.83264 0.74917 1.00000
  Tm4 Tm 0.74834 0.50000 0.24834 1.00000
  Tm5 Tm 0.25166 0.50000 0.75166 1.00000
  Tm6 Tm 0.91653 0.16736 0.74917 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.16699 0.66699 0.50000 1.00000
  Ir3 Ir 0.83301 0.33301 0.50000 1.00000
  Ru1 Ru 0.66596 0.66596 0.00000 1.00000
  Ru2 Ru 0.33404 0.33404 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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