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CuBiTeS

Alexandria ALEX

Alex-ID: agm005196472 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
CuBiTeS
Alex-ID
agm005196472
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
193.29
ų
晶胞参数 a
4.5947
Å
晶胞参数 b
4.5947
Å
晶胞参数 c
9.1560
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CuBiTeS
Cu
2.00 · 25.0%
Bi
2.00 · 25.0%
Te
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1656
eV/atom
形成能
-0.2268
eV/atom
校正后总能量
-32.4341
eV
原始总能量
-31.1071
eV

电子结构

间接带隙
0.0118
eV
直接带隙
0.2028
eV
费米能级态密度
1.5541
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1554_spg129

分解产物

Cu3S2 Bi2Te2S Cu

计算时间

2022-07-10 18:43:00.660487

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: agm005196472).

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 agm005196472
data_agm005196472
_cell_length_a     4.59467
_cell_length_b     4.59467
_cell_length_c     9.15605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.29344
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.66496 1.00000
  Bi2 Bi 0.00000 0.50000 0.33504 1.00000
  Te1 Te 0.00000 0.50000 0.84216 1.00000
  Te2 Te 0.50000 0.00000 0.15784 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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