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Cu4S12F

Alexandria ALEX

Alex-ID: agm099401889 · 空间群: P1 (#1)

基础信息

化学式
Cu4S12F
Alex-ID
agm099401889
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
393.18
ų
晶胞参数 a
5.0632
Å
晶胞参数 b
8.6557
Å
晶胞参数 c
9.2627
Å
α 角
98.30
°
β 角
101.74
°
γ 角
87.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu4S12F
Cu
4.00 · 23.5%
S
12.00 · 70.6%
F
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1045
eV/atom
形成能
-0.5307
eV/atom
校正后总能量
-76.6111
eV
原始总能量
-68.6496
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3884
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_1123_spg1

分解产物

CuS2F Cu2S13 CuS2

计算时间

2025-04-22 05:08:45

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: agm099401889).

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 agm099401889
data_agm099401889
_cell_length_a     5.06321
_cell_length_b     8.65568
_cell_length_c     9.26267
_cell_angle_alpha  98.29920
_cell_angle_beta   101.74117
_cell_angle_gamma  87.00334
_cell_volume       393.17559
_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 0.08765 0.80609 0.88460 1.00000
  Cu2 Cu 0.21563 0.53417 0.76913 1.00000
  Cu3 Cu 0.90327 0.88608 0.49172 1.00000
  Cu4 Cu 0.93169 0.50006 0.47439 1.00000
  S1 S 0.97131 0.33101 0.84772 1.00000
  S2 S 0.46605 0.69221 0.97740 1.00000
  S3 S 0.60948 0.31714 0.51119 1.00000
  S4 S 0.31730 0.98544 0.58485 1.00000
  S5 S 0.51672 0.03311 0.43455 1.00000
  S6 S 0.44853 0.64594 0.18878 1.00000
  S7 S 0.80201 0.00199 0.90510 1.00000
  S8 S 0.51516 0.34313 0.70800 1.00000
  S9 S 0.01732 0.35223 0.06507 1.00000
  S10 S 0.83650 0.67872 0.30304 1.00000
  S11 S 0.92419 0.11734 0.10632 1.00000
  S12 S 0.89654 0.69571 0.65232 1.00000
  F1 F 0.04065 0.32962 0.34582 1.00000
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