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TbMgB

Alexandria ALEX

Alex-ID: agm005658984 · 空间群: P-3m1 (#164)

基础信息

化学式
TbMgB
Alex-ID
agm005658984
元素数
3
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
115.75
ų
晶胞参数 a
3.2986
Å
晶胞参数 b
3.2987
Å
晶胞参数 c
12.2844
Å
α 角
90.00
°
β 角
90.01
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
TbMgB
Tb
2.00 · 33.3%
Mg
2.00 · 33.3%
B
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0334
eV/atom
形成能
-0.2747
eV/atom
校正后总能量
-27.4568
eV
原始总能量
-27.4568
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1778
eV
费米能级态密度
2.8886
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1019_spg164

分解产物

TbMg3 TbMg TbB2

计算时间

2023-06-19 08:02:11.871106

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: agm005658984).

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 agm005658984
data_agm005658984
_cell_length_a     3.29861
_cell_length_b     3.29873
_cell_length_c     12.28439
_cell_angle_alpha  90.00184
_cell_angle_beta   90.01034
_cell_angle_gamma  59.99392
_cell_volume       115.75406
_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 0.29580 0.64474 0.44406 1.00000
  Tb2 Tb 0.29558 0.64483 0.13760 1.00000
  Mg1 Mg 0.62839 0.97951 0.68596 1.00000
  Mg2 Mg 0.96126 0.31312 0.89540 1.00000
  B1 B 0.62903 0.97807 0.29172 1.00000
  B2 B 0.96241 0.31140 0.28997 1.00000
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