导航

HEAS Data Platform · 材料科学计算数据库

MgVI6

Alexandria ALEX

Alex-ID: agm070935849 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
MgVI6
Alex-ID
agm070935849
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,581.53
ų
晶胞参数 a
11.6509
Å
晶胞参数 b
11.6509
Å
晶胞参数 c
11.6509
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
MgVI6
Mg
4.00 · 12.5%
V
4.00 · 12.5%
I
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-0.5763
eV/atom
校正后总能量
-98.4967
eV
原始总能量
-98.4967
eV

电子结构

间接带隙
0.0065
eV
直接带隙
0.0257
eV
费米能级态密度
26.9525
总磁矩
3.8375
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

VI4 MgI2

计算时间

2024-08-07 02:27:06.752397

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: agm070935849).

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 agm070935849
data_agm070935849
_cell_length_a     11.65089
_cell_length_b     11.65089
_cell_length_c     11.65089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1581.53007
_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 0.62500 0.62500 0.62500 1.00000
  Mg2 Mg 0.87500 0.37500 0.12500 1.00000
  Mg3 Mg 0.37500 0.12500 0.87500 1.00000
  Mg4 Mg 0.12500 0.87500 0.37500 1.00000
  V1 V 0.12500 0.12500 0.12500 1.00000
  V2 V 0.37500 0.87500 0.62500 1.00000
  V3 V 0.87500 0.62500 0.37500 1.00000
  V4 V 0.62500 0.37500 0.87500 1.00000
  I1 I 0.62869 0.37602 0.63975 1.00000
  I2 I 0.87131 0.62398 0.13975 1.00000
  I3 I 0.37131 0.87602 0.86025 1.00000
  I4 I 0.12869 0.12398 0.36025 1.00000
  I5 I 0.63975 0.62869 0.37602 1.00000
  I6 I 0.13975 0.87131 0.62398 1.00000
  I7 I 0.86025 0.37131 0.87602 1.00000
  I8 I 0.36025 0.12869 0.12398 1.00000
  I9 I 0.37602 0.63975 0.62869 1.00000
  I10 I 0.62398 0.13975 0.87131 1.00000
  I11 I 0.87602 0.86025 0.37131 1.00000
  I12 I 0.12398 0.36025 0.12869 1.00000
  I13 I 0.62602 0.37869 0.11025 1.00000
  I14 I 0.87398 0.62131 0.61025 1.00000
  I15 I 0.12602 0.12131 0.88975 1.00000
  I16 I 0.37398 0.87869 0.38975 1.00000
  I17 I 0.87869 0.38975 0.37398 1.00000
  I18 I 0.12131 0.88975 0.12602 1.00000
  I19 I 0.62131 0.61025 0.87398 1.00000
  I20 I 0.37869 0.11025 0.62602 1.00000
  I21 I 0.88975 0.12602 0.12131 1.00000
  I22 I 0.38975 0.37398 0.87869 1.00000
  I23 I 0.11025 0.62602 0.37869 1.00000
  I24 I 0.61025 0.87398 0.62131 1.00000
获取直接链接