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Cu8NiSb3S13N6

Alexandria ALEX

Alex-ID: agm006236151 · 空间群: Fm-3c (#226)

Alexandria Database API

基础信息

化学式
Cu8NiSb3S13N6
Alex-ID
agm006236151
元素数
5
位点数
62
空间群
Fm-3c (#226)
晶系
cubic
体积
1,365.68
ų
晶胞参数 a
12.4534
Å
晶胞参数 b
12.4534
Å
晶胞参数 c
12.4534
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu8NiSb3S13N6
Cu
16.00 · 25.8%
Ni
2.00 · 3.2%
Sb
6.00 · 9.7%
S
26.00 · 41.9%
N
12.00 · 19.4%

能量与稳定性

凸包上方能量
0.8607
eV/atom
形成能
0.3852
eV/atom
校正后总能量
-281.7202
eV
原始总能量
-264.4702
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
71.3821
总磁矩
-17.4813
μB

其他信息

原型 ID

AB3C6D8E13_0_spg226

分解产物

CuSN Cu12Sb4S13 Sb(SN)2 Ni(SN)2 CuS

计算时间

2023-11-03 15:06:48

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: agm006236151).

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 agm006236151
data_agm006236151
_cell_length_a     12.45341
_cell_length_b     12.45341
_cell_length_c     12.45341
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1365.68126
_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 0.08334 0.08334 0.08334 1.00000
  Cu2 Cu 0.08334 0.08334 0.74998 1.00000
  Cu3 Cu 0.08334 0.74998 0.08334 1.00000
  Cu4 Cu 0.58334 0.58334 0.58334 1.00000
  Cu5 Cu 0.74998 0.08334 0.08334 1.00000
  Cu6 Cu 0.58334 0.58334 0.24998 1.00000
  Cu7 Cu 0.24998 0.58334 0.58334 1.00000
  Cu8 Cu 0.58334 0.24998 0.58334 1.00000
  Cu9 Cu 0.91666 0.91666 0.91666 1.00000
  Cu10 Cu 0.91666 0.91666 0.25002 1.00000
  Cu11 Cu 0.91666 0.25002 0.91666 1.00000
  Cu12 Cu 0.41666 0.41666 0.41666 1.00000
  Cu13 Cu 0.25002 0.91666 0.91666 1.00000
  Cu14 Cu 0.41666 0.41666 0.75002 1.00000
  Cu15 Cu 0.75002 0.41666 0.41666 1.00000
  Cu16 Cu 0.41666 0.75002 0.41666 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Ni2 Ni 0.25000 0.25000 0.25000 1.00000
  Sb1 Sb 0.25000 0.75000 0.75000 1.00000
  Sb2 Sb 0.75000 0.25000 0.25000 1.00000
  Sb3 Sb 0.75000 0.25000 0.75000 1.00000
  Sb4 Sb 0.25000 0.75000 0.25000 1.00000
  Sb5 Sb 0.75000 0.75000 0.25000 1.00000
  Sb6 Sb 0.25000 0.25000 0.75000 1.00000
  S1 S 0.06054 0.93946 0.70896 1.00000
  S2 S 0.93946 0.06054 0.29104 1.00000
  S3 S 0.70896 0.29104 0.06054 1.00000
  S4 S 0.70896 0.06054 0.93946 1.00000
  S5 S 0.43946 0.56054 0.20896 1.00000
  S6 S 0.29104 0.70896 0.93946 1.00000
  S7 S 0.29104 0.93946 0.06054 1.00000
  S8 S 0.56054 0.43946 0.79104 1.00000
  S9 S 0.06054 0.70896 0.29104 1.00000
  S10 S 0.79104 0.20896 0.56054 1.00000
  S11 S 0.93946 0.29104 0.70896 1.00000
  S12 S 0.20896 0.79104 0.43946 1.00000
  S13 S 0.93946 0.70896 0.06054 1.00000
  S14 S 0.56054 0.20896 0.43946 1.00000
  S15 S 0.29104 0.06054 0.70896 1.00000
  S16 S 0.20896 0.56054 0.79104 1.00000
  S17 S 0.70896 0.93946 0.29104 1.00000
  S18 S 0.79104 0.43946 0.20896 1.00000
  S19 S 0.06054 0.29104 0.93946 1.00000
  S20 S 0.43946 0.79104 0.56054 1.00000
  S21 S 0.20896 0.43946 0.56054 1.00000
  S22 S 0.79104 0.56054 0.43946 1.00000
  S23 S 0.43946 0.20896 0.79104 1.00000
  S24 S 0.56054 0.79104 0.20896 1.00000
  S25 S 0.00000 0.00000 0.00000 1.00000
  S26 S 0.50000 0.50000 0.50000 1.00000
  N1 N 0.64510 0.85490 0.85490 1.00000
  N2 N 0.85490 0.64510 0.64510 1.00000
  N3 N 0.85490 0.64510 0.85490 1.00000
  N4 N 0.35490 0.14510 0.35490 1.00000
  N5 N 0.64510 0.85490 0.64510 1.00000
  N6 N 0.14510 0.35490 0.14510 1.00000
  N7 N 0.85490 0.85490 0.64510 1.00000
  N8 N 0.14510 0.35490 0.35490 1.00000
  N9 N 0.64510 0.64510 0.85490 1.00000
  N10 N 0.35490 0.14510 0.14510 1.00000
  N11 N 0.35490 0.35490 0.14510 1.00000
  N12 N 0.14510 0.14510 0.35490 1.00000
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