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TmMgB

Alexandria ALEX

Alex-ID: agm005658967 · 空间群: Cmcm (#63)

基础信息

化学式
TmMgB
Alex-ID
agm005658967
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
112.58
ų
晶胞参数 a
3.2025
Å
晶胞参数 b
3.4891
Å
晶胞参数 c
10.2242
Å
α 角
99.80
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmMgB
Tm
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
0.0424
eV/atom
形成能
-0.3129
eV/atom
校正后总能量
-27.3643
eV
原始总能量
-27.3643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0676
eV
费米能级态密度
3.4331
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1005_spg63

分解产物

TmMg2 TmB2

计算时间

2023-06-19 08:04:16.921908

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: agm005658967).

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 agm005658967
data_agm005658967
_cell_length_a     3.20250
_cell_length_b     3.48911
_cell_length_c     10.22424
_cell_angle_alpha  99.80369
_cell_angle_beta   90.00044
_cell_angle_gamma  89.99948
_cell_volume       112.57616
_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
  Tm1 Tm 0.34709 0.41758 0.25619 1.00000
  Tm2 Tm 0.84711 0.57291 0.56731 1.00000
  Mg1 Mg 0.84630 0.79435 0.01215 1.00000
  Mg2 Mg 0.34633 0.19406 0.81150 1.00000
  B1 B 0.34718 0.01129 0.44386 1.00000
  B2 B 0.84720 0.97936 0.37963 1.00000
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