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TbReSiH2

Alexandria ALEX

Alex-ID: agm007231925 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
TbReSiH2
Alex-ID
agm007231925
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
119.77
ų
晶胞参数 a
5.5538
Å
晶胞参数 b
5.5538
Å
晶胞参数 c
6.2152
Å
α 角
90.00
°
β 角
90.00
°
γ 角
141.34
°

组成

元素组成（原子分数）
组成信息
化学式
TbReSiH2
Tb
2.00 · 20.0%
Re
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
0.0609
eV/atom
形成能
-0.5529
eV/atom
校正后总能量
-63.4943
eV
原始总能量
-63.4943
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
2.7061
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD2_2135_spg63

分解产物

Tb(Re2Si)2 TbH3 TbH2 Re4Si7

计算时间

2025-01-26 00:56:32

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: agm007231925).

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 agm007231925
data_agm007231925
_cell_length_a     5.55381
_cell_length_b     5.55381
_cell_length_c     6.21515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.33640
_cell_volume       119.76697
_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 0.79635 0.20365 0.25000 1.00000
  Tb2 Tb 0.20365 0.79635 0.75000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.07616 0.92384 0.25000 1.00000
  Si2 Si 0.92384 0.07616 0.75000 1.00000
  H1 H 0.33191 0.66809 0.44724 1.00000
  H2 H 0.66809 0.33191 0.55276 1.00000
  H3 H 0.33191 0.66809 0.05276 1.00000
  H4 H 0.66809 0.33191 0.94724 1.00000
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