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CuTe5F3

Alexandria ALEX

Alex-ID: agm072191663 · 空间群: P1 (#1)

基础信息

化学式
CuTe5F3
Alex-ID
agm072191663
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
273.15
ų
晶胞参数 a
4.6191
Å
晶胞参数 b
8.0912
Å
晶胞参数 c
7.8547
Å
α 角
97.22
°
β 角
91.32
°
γ 角
109.91
°

组成

元素组成(原子分数)
组成信息
化学式
CuTe5F3
Cu
1.00 · 11.1%
Te
5.00 · 55.6%
F
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1604
eV/atom
形成能
-0.8875
eV/atom
校正后总能量
-32.1175
eV
原始总能量
-32.1175
eV

电子结构

间接带隙
0.5027
eV
直接带隙
0.7180
eV
费米能级态密度
-0.2120
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1083_spg1

分解产物

CuTe TeF4 Te

计算时间

2024-09-24 08:22:16.395149

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: agm072191663).

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 agm072191663
data_agm072191663
_cell_length_a     4.61911
_cell_length_b     8.09124
_cell_length_c     7.85469
_cell_angle_alpha  97.22043
_cell_angle_beta   91.31572
_cell_angle_gamma  109.91082
_cell_volume       273.14538
_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 0.80139 0.94538 0.05867 1.00000
  Te1 Te 0.84114 0.12983 0.57286 1.00000
  Te2 Te 0.09361 0.94421 0.78705 1.00000
  Te3 Te 0.01282 0.74879 0.23176 1.00000
  Te4 Te 0.59782 0.74570 0.51275 1.00000
  Te5 Te 0.25393 0.13472 0.29205 1.00000
  F1 F 0.35024 0.76132 0.02674 1.00000
  F2 F 0.47027 0.46193 0.44005 1.00000
  F3 F 0.57877 0.12810 0.07806 1.00000
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