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Tl4BiI7

Alexandria ALEX

Alex-ID: agm006069331 · 空间群: C2/m (#12)

基础信息

化学式
Tl4BiI7
Alex-ID
agm006069331
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
556.13
ų
晶胞参数 a
5.9884
Å
晶胞参数 b
8.4754
Å
晶胞参数 c
12.4931
Å
α 角
114.60
°
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
Tl4BiI7
Tl
4.00 · 33.3%
Bi
1.00 · 8.3%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0597
eV/atom
形成能
-0.5384
eV/atom
校正后总能量
-30.6579
eV
原始总能量
-30.6579
eV

电子结构

间接带隙
0.8961
eV
直接带隙
1.0460
eV
费米能级态密度
-0.1181
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_178_spg12

分解产物

BiI3 TlI

计算时间

2023-08-13 09:58:34.063466

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: agm006069331).

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 agm006069331
data_agm006069331
_cell_length_a     5.98841
_cell_length_b     8.47544
_cell_length_c     12.49308
_cell_angle_alpha  114.60200
_cell_angle_beta   103.86699
_cell_angle_gamma  90.00001
_cell_volume       556.12826
_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
  Tl1 Tl 0.41781 0.48336 0.83562 1.00000
  Tl2 Tl 0.58219 0.51664 0.16438 1.00000
  Tl3 Tl 0.31186 0.89282 0.62373 1.00000
  Tl4 Tl 0.68814 0.10718 0.37627 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  I1 I 0.11757 0.34772 0.23514 1.00000
  I2 I 0.88243 0.65228 0.76486 1.00000
  I3 I 0.91959 0.20282 0.83918 1.00000
  I4 I 0.08041 0.79718 0.16082 1.00000
  I5 I 0.72613 0.77366 0.45225 1.00000
  I6 I 0.50000 0.00000 0.00000 1.00000
  I7 I 0.27387 0.22634 0.54775 1.00000
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