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NiS4Br

Alexandria ALEX

Alex-ID: agm005797367 · 空间群: C2/c (#15)

基础信息

化学式
NiS4Br
Alex-ID
agm005797367
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
267.30
ų
晶胞参数 a
6.2093
Å
晶胞参数 b
8.4363
Å
晶胞参数 c
8.6255
Å
α 角
48.33
°
β 角
53.23
°
γ 角
60.79
°

组成

元素组成(原子分数)
组成信息
化学式
NiS4Br
Ni
2.00 · 16.7%
S
8.00 · 66.7%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1650
eV/atom
形成能
-0.4077
eV/atom
校正后总能量
-52.8261
eV
原始总能量
-47.5184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
6.0576
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_3596_spg15

分解产物

S5Br2 S8Br Ni3S4

计算时间

2023-07-31 15:11:51.087454

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: agm005797367).

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 agm005797367
data_agm005797367
_cell_length_a     6.20932
_cell_length_b     8.43632
_cell_length_c     8.62548
_cell_angle_alpha  48.33450
_cell_angle_beta   53.22805
_cell_angle_gamma  60.79456
_cell_volume       267.30223
_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
  Ni1 Ni 0.65469 0.90471 0.19058 1.00000
  Ni2 Ni 0.34531 0.09529 0.80942 1.00000
  S1 S 0.40124 0.01374 0.43537 1.00000
  S2 S 0.66340 0.55088 0.43537 1.00000
  S3 S 0.15683 0.81137 0.15356 1.00000
  S4 S 0.18960 0.03506 0.15356 1.00000
  S5 S 0.59876 0.98626 0.56463 1.00000
  S6 S 0.33660 0.44912 0.56463 1.00000
  S7 S 0.84317 0.18863 0.84644 1.00000
  S8 S 0.81040 0.96494 0.84644 1.00000
  Br1 Br 0.17944 0.42945 0.14111 1.00000
  Br2 Br 0.82056 0.57055 0.85889 1.00000
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