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Tb4HI5

Alexandria ALEX

Alex-ID: agm003656751 · 空间群: C2/m (#12)

基础信息

化学式
Tb4HI5
Alex-ID
agm003656751
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
316.66
ų
晶胞参数 a
3.9619
Å
晶胞参数 b
8.7653
Å
晶胞参数 c
9.5634
Å
α 角
102.65
°
β 角
101.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4HI5
Tb
4.00 · 40.0%
H
1.00 · 10.0%
I
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1102
eV/atom
形成能
-0.9616
eV/atom
校正后总能量
-39.1355
eV
原始总能量
-39.1355
eV

电子结构

间接带隙
0.0058
eV
直接带隙
0.1002
eV
费米能级态密度
3.9395
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_9_spg12

分解产物

TbHI Tb TbI3

计算时间

2022-04-06 14:47:50.111683

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: agm003656751).

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 agm003656751
data_agm003656751
_cell_length_a     3.96191
_cell_length_b     8.76528
_cell_length_c     9.56343
_cell_angle_alpha  102.65198
_cell_angle_beta   101.95472
_cell_angle_gamma  90.00000
_cell_volume       316.66117
_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 0.37033 0.93455 0.74065 1.00000
  Tb2 Tb 0.00149 0.79927 0.00298 1.00000
  Tb3 Tb 0.62967 0.06545 0.25935 1.00000
  Tb4 Tb 0.99851 0.20073 0.99702 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  I1 I 0.83390 0.65697 0.66780 1.00000
  I2 I 0.82594 0.17297 0.65189 1.00000
  I3 I 0.17406 0.82703 0.34811 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.16610 0.34303 0.33220 1.00000
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