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BiTeN

Alexandria ALEX

Alex-ID: agm005609541 · 空间群: P2_1/m (#11)

基础信息

化学式
BiTeN
Alex-ID
agm005609541
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
154.39
ų
晶胞参数 a
5.8509
Å
晶胞参数 b
3.2841
Å
晶胞参数 c
11.0167
Å
α 角
107.31
°
β 角
128.04
°
γ 角
89.98
°

组成

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

能量与稳定性

凸包上方能量
0.7467
eV/atom
形成能
0.5671
eV/atom
校正后总能量
-26.5477
eV
原始总能量
-26.5477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0339
eV
费米能级态密度
2.1076
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7558_spg11

分解产物

Bi2Te3 TeN2 BiN

计算时间

2023-06-18 04:29:16.527810

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: agm005609541).

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 agm005609541
data_agm005609541
_cell_length_a     5.85094
_cell_length_b     3.28413
_cell_length_c     11.01670
_cell_angle_alpha  107.30687
_cell_angle_beta   128.04060
_cell_angle_gamma  89.97556
_cell_volume       154.39193
_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 0.44733 0.84525 0.51236 1.00000
  Bi2 Bi 0.74638 0.14459 0.31117 1.00000
  Te1 Te 0.02713 0.45036 0.11650 1.00000
  Te2 Te 0.16666 0.53955 0.70704 1.00000
  N1 N 0.77953 0.93141 0.09754 1.00000
  N2 N 0.41419 0.05840 0.72602 1.00000
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