导航

HEAS Data Platform · 材料科学计算数据库

Co3(Ni3S4)2

Alexandria ALEX

Alex-ID: agm005285447 · 空间群: Imm2 (#44)

基础信息

化学式
Co3(Ni3S4)2
Alex-ID
agm005285447
元素数
3
位点数
17
空间群
Imm2 (#44)
晶系
orthorhombic
体积
245.92
ų
晶胞参数 a
7.0349
Å
晶胞参数 b
7.0349
Å
晶胞参数 c
7.0349
Å
α 角
90.12
°
β 角
59.93
°
γ 角
120.07
°

组成

元素组成(原子分数)
组成信息
化学式
Co3(Ni3S4)2
Co
3.00 · 17.6%
Ni
6.00 · 35.3%
S
8.00 · 47.1%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-0.7179
eV/atom
校正后总能量
-101.2977
eV
原始总能量
-95.9901
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
12.3036
总磁矩
1.0462
μB

其他信息

原型 ID

A3B6C8_15_spg44

分解产物

Ni3S2 Co2NiS4 Co9S8

计算时间

2024-10-08 16:50:13

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: agm005285447).

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 agm005285447
data_agm005285447
_cell_length_a     7.03488
_cell_length_b     7.03488
_cell_length_c     7.03488
_cell_angle_alpha  90.12246
_cell_angle_beta   59.92533
_cell_angle_gamma  120.06679
_cell_volume       245.91701
_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
  Co1 Co 0.00000 0.50435 0.49565 1.00000
  Co2 Co 0.25024 0.12551 0.62425 1.00000
  Co3 Co 0.74976 0.12551 0.12473 1.00000
  Ni1 Ni 0.74416 0.61679 0.12737 1.00000
  Ni2 Ni 0.25584 0.12847 0.12737 1.00000
  Ni3 Ni 0.74694 0.87366 0.37940 1.00000
  Ni4 Ni 0.25306 0.87366 0.87328 1.00000
  Ni5 Ni 0.25220 0.37807 0.87412 1.00000
  Ni6 Ni 0.74780 0.87368 0.87412 1.00000
  S1 S 0.52259 0.26121 0.73401 1.00000
  S2 S 0.00478 0.74340 0.73401 1.00000
  S3 S 0.00000 0.25986 0.74014 1.00000
  S4 S 0.47741 0.74340 0.26138 1.00000
  S5 S 0.99522 0.26121 0.26138 1.00000
  S6 S 0.00000 0.73816 0.26184 1.00000
  S7 S 0.50000 0.24360 0.25640 1.00000
  S8 S 0.50000 0.74947 0.75053 1.00000
获取直接链接