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Mg(SbO2)2

Alexandria ALEX

Alex-ID: agm005238901 · 空间群: R3m (#160)

基础信息

化学式
Mg(SbO2)2
Alex-ID
agm005238901
元素数
3
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
205.17
ų
晶胞参数 a
6.5257
Å
晶胞参数 b
6.5257
Å
晶胞参数 c
6.5257
Å
α 角
61.97
°
β 角
61.97
°
γ 角
61.97
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(SbO2)2
Mg
2.00 · 14.3%
Sb
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3495
eV/atom
形成能
-1.8246
eV/atom
校正后总能量
-84.8895
eV
原始总能量
-79.2712
eV

电子结构

间接带隙
0.5484
eV
直接带隙
1.2239
eV
费米能级态密度
-0.1400
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

Mg(SbO2)2

计算时间

2023-05-06 18:55:20.172415

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: agm005238901).

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 agm005238901
data_agm005238901
_cell_length_a     6.52574
_cell_length_b     6.52574
_cell_length_c     6.52574
_cell_angle_alpha  61.97090
_cell_angle_beta   61.97090
_cell_angle_gamma  61.97090
_cell_volume       205.16953
_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 0.99523 0.99523 0.99523 1.00000
  Mg2 Mg 0.37170 0.37170 0.37170 1.00000
  Sb1 Sb 0.77605 0.77605 0.77605 1.00000
  Sb2 Sb 0.38073 0.38073 0.87265 1.00000
  Sb3 Sb 0.87265 0.38073 0.38073 1.00000
  Sb4 Sb 0.38073 0.87265 0.38073 1.00000
  O1 O 0.59126 0.14920 0.59126 1.00000
  O2 O 0.14920 0.59126 0.59126 1.00000
  O3 O 0.59126 0.59126 0.14920 1.00000
  O4 O 0.64968 0.64968 0.64968 1.00000
  O5 O 0.13374 0.13374 0.13374 1.00000
  O6 O 0.12997 0.12997 0.59785 1.00000
  O7 O 0.59785 0.12997 0.12997 1.00000
  O8 O 0.12997 0.59785 0.12997 1.00000
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