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Tc4OsRh

Alexandria ALEX

Alex-ID: agm005753564 · 空间群: Imma (#74)

基础信息

化学式
Tc4OsRh
Alex-ID
agm005753564
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
176.40
ų
晶胞参数 a
4.3230
Å
晶胞参数 b
13.8809
Å
晶胞参数 c
6.9479
Å
α 角
143.62
°
β 角
71.86
°
γ 角
128.54
°

组成

元素组成(原子分数)
组成信息
化学式
Tc4OsRh
Tc
8.00 · 66.7%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2253
eV/atom
形成能
0.0935
eV/atom
校正后总能量
-118.9680
eV
原始总能量
-118.9680
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
10.5641
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1427_spg12

分解产物

Tc3Rh TcOs

计算时间

2023-07-31 12:22:47.823566

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: agm005753564).

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 agm005753564
data_agm005753564
_cell_length_a     4.32303
_cell_length_b     13.88087
_cell_length_c     6.94786
_cell_angle_alpha  143.62002
_cell_angle_beta   71.86349
_cell_angle_gamma  128.53932
_cell_volume       176.39978
_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
  Tc1 Tc 0.23683 0.86438 0.98559 1.00000
  Tc2 Tc 0.74876 0.62121 0.98559 1.00000
  Tc3 Tc 0.16884 0.66786 0.33332 1.00000
  Tc4 Tc 0.83116 0.33214 0.66668 1.00000
  Tc5 Tc 0.83551 0.83453 0.66668 1.00000
  Tc6 Tc 0.25124 0.37879 0.01441 1.00000
  Tc7 Tc 0.16449 0.16547 0.33332 1.00000
  Tc8 Tc 0.76317 0.13562 0.01441 1.00000
  Os1 Os 0.33276 0.58276 0.66552 1.00000
  Os2 Os 0.66724 0.41724 0.33448 1.00000
  Rh1 Rh 0.33537 0.08537 0.67075 1.00000
  Rh2 Rh 0.66463 0.91463 0.32925 1.00000
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