导航

HEAS Data Platform · 材料科学计算数据库

TbIn4I7

Alexandria ALEX

Alex-ID: agm006069697 · 空间群: C2/m (#12)

基础信息

化学式
TbIn4I7
Alex-ID
agm006069697
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
536.51
ų
晶胞参数 a
5.8938
Å
晶胞参数 b
8.4447
Å
晶胞参数 c
12.2899
Å
α 角
114.59
°
β 角
103.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbIn4I7
Tb
1.00 · 8.3%
In
4.00 · 33.3%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0499
eV/atom
形成能
-0.7159
eV/atom
校正后总能量
-35.1526
eV
原始总能量
-35.1526
eV

电子结构

间接带隙
2.0541
eV
直接带隙
2.1752
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_178_spg12

分解产物

InI TbI3

计算时间

2023-08-13 10:39:59.044417

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: agm006069697).

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 agm006069697
data_agm006069697
_cell_length_a     5.89379
_cell_length_b     8.44466
_cell_length_c     12.28986
_cell_angle_alpha  114.59300
_cell_angle_beta   103.87370
_cell_angle_gamma  89.99998
_cell_volume       536.50547
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.41993 0.47969 0.83985 1.00000
  In2 In 0.58007 0.52031 0.16015 1.00000
  In3 In 0.31284 0.89673 0.62567 1.00000
  In4 In 0.68716 0.10327 0.37433 1.00000
  I1 I 0.11473 0.34881 0.22947 1.00000
  I2 I 0.88527 0.65119 0.77053 1.00000
  I3 I 0.91617 0.18852 0.83234 1.00000
  I4 I 0.08383 0.81148 0.16766 1.00000
  I5 I 0.72426 0.77528 0.44851 1.00000
  I6 I 0.50000 0.00000 0.00000 1.00000
  I7 I 0.27574 0.22472 0.55149 1.00000
获取直接链接