导航

HEAS Data Platform · 材料科学计算数据库

Tb2Co3B12Os

Alexandria ALEX

Alex-ID: agm004499653 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb2Co3B12Os
Alex-ID
agm004499653
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
191.69
ų
晶胞参数 a
8.2914
Å
晶胞参数 b
8.2914
Å
晶胞参数 c
8.2914
Å
α 角
37.75
°
β 角
37.75
°
γ 角
37.75
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Co3B12Os
Tb
2.00 · 11.1%
Co
3.00 · 16.7%
B
12.00 · 66.7%
Os
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.5489
eV/atom
形成能
0.0522
eV/atom
校正后总能量
-121.0551
eV
原始总能量
-121.0551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
10.4871
总磁矩
2.1191
μB

其他信息

原型 ID

AB2C3D12_111_spg166

分解产物

B3Os2 TbB4Os CoB Tb2CoB10

计算时间

2022-06-18 20:39:44.049471

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: agm004499653).

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 agm004499653
data_agm004499653
_cell_length_a     8.29135
_cell_length_b     8.29135
_cell_length_c     8.29135
_cell_angle_alpha  37.74989
_cell_angle_beta   37.74989
_cell_angle_gamma  37.74989
_cell_volume       191.68617
_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
  Tb1 Tb 0.63847 0.63847 0.63847 1.00000
  Tb2 Tb 0.36153 0.36153 0.36153 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  B1 B 0.34197 0.34197 0.02274 1.00000
  B2 B 0.95290 0.95290 0.32713 1.00000
  B3 B 0.32713 0.95290 0.95290 1.00000
  B4 B 0.02274 0.34197 0.34197 1.00000
  B5 B 0.95290 0.32713 0.95290 1.00000
  B6 B 0.34197 0.02274 0.34197 1.00000
  B7 B 0.65803 0.65803 0.97726 1.00000
  B8 B 0.04710 0.04710 0.67287 1.00000
  B9 B 0.67287 0.04710 0.04710 1.00000
  B10 B 0.97726 0.65803 0.65803 1.00000
  B11 B 0.04710 0.67287 0.04710 1.00000
  B12 B 0.65803 0.97726 0.65803 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接