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TbH7Cl2

Alexandria ALEX

Alex-ID: agm006207686 · 空间群: Immm (#71)

基础信息

化学式
TbH7Cl2
Alex-ID
agm006207686
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
115.56
ų
晶胞参数 a
5.9035
Å
晶胞参数 b
4.1510
Å
晶胞参数 c
5.9037
Å
α 角
69.48
°
β 角
60.97
°
γ 角
69.48
°

组成

元素组成(原子分数)
组成信息
化学式
TbH7Cl2
H
7.00 · 70.0%
Tb
1.00 · 10.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.5171
eV/atom
形成能
-0.3274
eV/atom
校正后总能量
-33.0919
eV
原始总能量
-33.0919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1071
eV
费米能级态密度
1.0091
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1053_spg71

分解产物

TbHCl2 H2

计算时间

2023-12-17 03:20:22

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: agm006207686).

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 agm006207686
data_agm006207686
_cell_length_a     5.90352
_cell_length_b     4.15097
_cell_length_c     5.90365
_cell_angle_alpha  69.48188
_cell_angle_beta   60.97432
_cell_angle_gamma  69.48144
_cell_volume       115.56390
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.49923 0.76298 0.49923 1.00000
  H3 H 0.67466 0.26151 0.32666 1.00000
  H4 H 0.32534 0.73849 0.67334 1.00000
  H5 H 0.67334 0.73849 0.32534 1.00000
  H6 H 0.32666 0.26151 0.67466 1.00000
  H7 H 0.50077 0.23702 0.50077 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.80683 0.69230 0.80683 1.00000
  Cl2 Cl 0.19317 0.30770 0.19317 1.00000
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