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TbFeSiH2

Alexandria ALEX

Alex-ID: agm007231879 · 空间群: Cmcm (#63)

基础信息

化学式
TbFeSiH2
Alex-ID
agm007231879
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
108.25
ų
晶胞参数 a
5.5117
Å
晶胞参数 b
5.5117
Å
晶胞参数 c
5.5739
Å
α 角
90.00
°
β 角
90.00
°
γ 角
140.26
°

组成

元素组成(原子分数)
组成信息
化学式
TbFeSiH2
Tb
2.00 · 20.0%
Fe
2.00 · 20.0%
Si
2.00 · 20.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0916
eV/atom
形成能
-0.5818
eV/atom
校正后总能量
-55.8132
eV
原始总能量
-55.8132
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0251
eV
费米能级态密度
2.0181
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_26_spg63

分解产物

TbH2 FeSi

计算时间

2024-04-22 04:15:02.327692

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: agm007231879).

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 agm007231879
data_agm007231879
_cell_length_a     5.51168
_cell_length_b     5.51168
_cell_length_c     5.57391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.26050
_cell_volume       108.25098
_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 0.79041 0.20959 0.75000 1.00000
  Tb2 Tb 0.20959 0.79041 0.25000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.06451 0.93549 0.75000 1.00000
  Si2 Si 0.93549 0.06451 0.25000 1.00000
  H1 H 0.34588 0.65412 0.55563 1.00000
  H2 H 0.65412 0.34588 0.44437 1.00000
  H3 H 0.34588 0.65412 0.94437 1.00000
  H4 H 0.65412 0.34588 0.05563 1.00000
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