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VCoS3

Alexandria ALEX

Alex-ID: agm003718436 · 空间群: C2/m (#12)

基础信息

化学式
VCoS3
Alex-ID
agm003718436
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
148.69
ų
晶胞参数 a
4.0582
Å
晶胞参数 b
6.2844
Å
晶胞参数 c
6.8006
Å
α 角
67.61
°
β 角
72.64
°
γ 角
71.16
°

组成

元素组成(原子分数)
组成信息
化学式
VCoS3
V
2.00 · 20.0%
Co
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2773
eV/atom
形成能
-0.8396
eV/atom
校正后总能量
-65.6450
eV
原始总能量
-61.6643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0519
eV
费米能级态密度
6.9243
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC3_1197_spg12

分解产物

Co3S4 V5S8 VS4

计算时间

2022-04-18 01:21:09.554038

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: agm003718436).

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 agm003718436
data_agm003718436
_cell_length_a     4.05824
_cell_length_b     6.28435
_cell_length_c     6.80058
_cell_angle_alpha  67.60652
_cell_angle_beta   72.64001
_cell_angle_gamma  71.16256
_cell_volume       148.69076
_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
  V1 V 0.33784 0.90055 0.42377 1.00000
  V2 V 0.66216 0.09945 0.57623 1.00000
  Co1 Co 0.17218 0.60322 0.05242 1.00000
  Co2 Co 0.82782 0.39678 0.94758 1.00000
  S1 S 0.85510 0.06570 0.22409 1.00000
  S2 S 0.14490 0.93430 0.77591 1.00000
  S3 S 0.59836 0.65138 0.15191 1.00000
  S4 S 0.40164 0.34862 0.84809 1.00000
  S5 S 0.85460 0.69455 0.59625 1.00000
  S6 S 0.14540 0.30545 0.40375 1.00000
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