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BaTc4Os

Alexandria ALEX

Alex-ID: agm005474374 · 空间群: F-43m (#216)

基础信息

化学式
BaTc4Os
Alex-ID
agm005474374
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
107.75
ų
晶胞参数 a
5.3413
Å
晶胞参数 b
5.3413
Å
晶胞参数 c
5.3413
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaTc4Os
Ba
1.00 · 16.7%
Tc
4.00 · 66.7%
Os
1.00 · 16.7%

能量与稳定性

凸包上方能量
1.0602
eV/atom
形成能
1.0219
eV/atom
校正后总能量
-48.4850
eV
原始总能量
-48.4850
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
10.5927
总磁矩
0.0023
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

Tc2Os Ba Tc

计算时间

2023-03-22 00:28:31.034927

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: agm005474374).

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 agm005474374
data_agm005474374
_cell_length_a     5.34129
_cell_length_b     5.34129
_cell_length_c     5.34129
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       107.75166
_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
  Ba1 Ba 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.87788 0.37404 0.37404 1.00000
  Tc2 Tc 0.37404 0.37404 0.87788 1.00000
  Tc3 Tc 0.37404 0.87788 0.37404 1.00000
  Tc4 Tc 0.37404 0.37404 0.37404 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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