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TcOsRh3

Alexandria ALEX

Alex-ID: agm005759870 · 空间群: P-1 (#2)

基础信息

化学式
TcOsRh3
Alex-ID
agm005759870
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
142.46
ų
晶胞参数 a
5.4445
Å
晶胞参数 b
4.6985
Å
晶胞参数 c
7.2081
Å
α 角
90.25
°
β 角
124.52
°
γ 角
106.48
°

组成

元素组成(原子分数)
组成信息
化学式
TcOsRh3
Tc
2.00 · 20.0%
Os
2.00 · 20.0%
Rh
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0834
eV/atom
形成能
-0.0084
eV/atom
校正后总能量
-87.3840
eV
原始总能量
-87.3840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
11.0205
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5743_spg2

分解产物

TcRh8 TcRh2 Os

计算时间

2023-07-06 01:33:10.718605

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: agm005759870).

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 agm005759870
data_agm005759870
_cell_length_a     5.44447
_cell_length_b     4.69852
_cell_length_c     7.20806
_cell_angle_alpha  90.24858
_cell_angle_beta   124.52326
_cell_angle_gamma  106.47897
_cell_volume       142.46074
_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 0.84850 0.70357 0.39780 1.00000
  Tc2 Tc 0.15150 0.29643 0.60220 1.00000
  Os1 Os 0.44493 0.89879 0.79877 1.00000
  Os2 Os 0.55507 0.10121 0.20123 1.00000
  Rh1 Rh 0.05150 0.09467 0.20399 1.00000
  Rh2 Rh 0.94850 0.90533 0.79601 1.00000
  Rh3 Rh 0.35407 0.70267 0.40499 1.00000
  Rh4 Rh 0.64593 0.29733 0.59501 1.00000
  Rh5 Rh 0.25532 0.50698 0.99855 1.00000
  Rh6 Rh 0.74468 0.49302 0.00145 1.00000
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