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TbMnSi3Ni

Alexandria ALEX

Alex-ID: agm005043677 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
TbMnSi3Ni
Alex-ID
agm005043677
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
207.60
ų
晶胞参数 a
5.5390
Å
晶胞参数 b
5.9775
Å
晶胞参数 c
6.9460
Å
α 角
115.49
°
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
TbMnSi3Ni
Tb
2.00 · 16.7%
Mn
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.4006
eV/atom
形成能
-0.3162
eV/atom
校正后总能量
-75.5038
eV
原始总能量
-75.5038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
5.9480
总磁矩
2.1056
μB

其他信息

原型 ID

ABCD3_391_spg63

分解产物

TbSi2Ni MnSi

计算时间

2022-07-09 19:48:40.110969

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: agm005043677).

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 agm005043677
data_agm005043677
_cell_length_a     5.53895
_cell_length_b     5.97750
_cell_length_c     6.94595
_cell_angle_alpha  115.48576
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.59579
_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 0.75000 0.28256 0.56513 1.00000
  Tb2 Tb 0.25000 0.71744 0.43487 1.00000
  Mn1 Mn 0.25000 0.04167 0.08334 1.00000
  Mn2 Mn 0.75000 0.95833 0.91666 1.00000
  Si1 Si 0.25000 0.21388 0.42776 1.00000
  Si2 Si 0.00000 0.29785 0.00000 1.00000
  Si3 Si 0.50000 0.70215 1.00000 1.00000
  Si4 Si 0.50000 0.29785 0.00000 1.00000
  Si5 Si 0.00000 0.70215 1.00000 1.00000
  Si6 Si 0.75000 0.78612 0.57224 1.00000
  Ni1 Ni 0.25000 0.38506 0.77011 1.00000
  Ni2 Ni 0.75000 0.61494 0.22989 1.00000
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