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BiTeI

Alexandria ALEX

Alex-ID: agm005607779 · 空间群: Cm (#8)

基础信息

化学式
BiTeI
Alex-ID
agm005607779
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
273.44
ų
晶胞参数 a
4.4202
Å
晶胞参数 b
4.4202
Å
晶胞参数 c
16.3136
Å
α 角
92.61
°
β 角
95.17
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
BiTeI
Bi
2.00 · 33.3%
Te
2.00 · 33.3%
I
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0029
eV/atom
形成能
-0.3621
eV/atom
校正后总能量
-19.3179
eV
原始总能量
-19.3179
eV

电子结构

间接带隙
1.2868
eV
直接带隙
1.4988
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9913_spg8

分解产物

BiTeI

计算时间

2023-06-18 12:50:56.409585

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: agm005607779).

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 agm005607779
data_agm005607779
_cell_length_a     4.42023
_cell_length_b     4.42023
_cell_length_c     16.31362
_cell_angle_alpha  92.60568
_cell_angle_beta   95.16826
_cell_angle_gamma  119.98381
_cell_volume       273.44445
_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
  Bi1 Bi 0.53396 0.10664 0.64060 1.00000
  Bi2 Bi 0.79568 0.33656 0.13225 1.00000
  Te1 Te 0.92587 0.82063 0.74651 1.00000
  Te2 Te 0.07030 0.95605 0.02635 1.00000
  I1 I 0.12935 0.38346 0.51281 1.00000
  I2 I 0.53318 0.72681 0.25999 1.00000
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