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MgVS3

Alexandria ALEX

Alex-ID: agm005268133 · 空间群: Ima2 (#46)

基础信息

化学式
MgVS3
Alex-ID
agm005268133
元素数
3
位点数
20
空间群
Ima2 (#46)
晶系
orthorhombic
体积
431.65
ų
晶胞参数 a
7.0265
Å
晶胞参数 b
7.0265
Å
晶胞参数 c
11.9621
Å
α 角
64.81
°
β 角
64.81
°
γ 角
56.60
°

组成

元素组成(原子分数)
组成信息
化学式
MgVS3
Mg
4.00 · 20.0%
V
4.00 · 20.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2249
eV/atom
形成能
-1.2712
eV/atom
校正后总能量
-117.8054
eV
原始总能量
-109.8439
eV

电子结构

间接带隙
0.3973
eV
直接带隙
0.3973
eV
费米能级态密度
0.2149
总磁矩
4.0001
μB

其他信息

原型 ID

ABC3_9676_spg46

分解产物

VS4 Mg(VS2)4 MgS

计算时间

2023-05-08 06:11:47.220295

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: agm005268133).

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 agm005268133
data_agm005268133
_cell_length_a     7.02653
_cell_length_b     7.02653
_cell_length_c     11.96214
_cell_angle_alpha  64.81456
_cell_angle_beta   64.81456
_cell_angle_gamma  56.60051
_cell_volume       431.64771
_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
  Mg1 Mg 0.57552 0.57552 0.40930 1.00000
  Mg2 Mg 0.42935 0.42935 0.23269 1.00000
  Mg3 Mg 0.57583 0.57583 0.90961 1.00000
  Mg4 Mg 0.43029 0.43029 0.73195 1.00000
  V1 V 0.06422 0.06422 0.72060 1.00000
  V2 V 0.94210 0.94210 0.53204 1.00000
  V3 V 0.06324 0.06324 0.22142 1.00000
  V4 V 0.94154 0.94154 0.03192 1.00000
  S1 S 0.23561 0.23561 0.71558 1.00000
  S2 S 0.77121 0.77121 0.69902 1.00000
  S3 S 0.23455 0.23455 0.21658 1.00000
  S4 S 0.76981 0.76981 0.19783 1.00000
  S5 S 0.17579 0.70622 0.88086 1.00000
  S6 S 0.70622 0.17579 0.88086 1.00000
  S7 S 0.83081 0.30038 0.56859 1.00000
  S8 S 0.30038 0.83081 0.56859 1.00000
  S9 S 0.17473 0.70542 0.38168 1.00000
  S10 S 0.70542 0.17473 0.38168 1.00000
  S11 S 0.82982 0.29913 0.06945 1.00000
  S12 S 0.29913 0.82982 0.06945 1.00000
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