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Mg2AlCr3O8

Alexandria ALEX

Alex-ID: agm040491485 · 空间群: R-3m (#166)

基础信息

化学式
Mg2AlCr3O8
Alex-ID
agm040491485
元素数
4
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
148.69
ų
晶胞参数 a
5.9239
Å
晶胞参数 b
5.9239
Å
晶胞参数 c
5.9239
Å
α 角
60.51
°
β 角
60.51
°
γ 角
60.51
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2AlCr3O8
Mg
2.00 · 14.3%
Al
1.00 · 7.1%
Cr
3.00 · 21.4%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-2.8054
eV/atom
校正后总能量
-114.7460
eV
原始总能量
-103.0887
eV

电子结构

间接带隙
2.9056
eV
直接带隙
2.9056
eV
费米能级态密度
0.0000
总磁矩
9.0000
μB

其他信息

原型 ID

AB2C3D8_101_spg2

分解产物

MgCr2O4 MgAl2O4

计算时间

2024-12-29 01:08:38

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: agm040491485).

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 agm040491485
data_agm040491485
_cell_length_a     5.92393
_cell_length_b     5.92393
_cell_length_c     5.92393
_cell_angle_alpha  60.50787
_cell_angle_beta   60.50787
_cell_angle_gamma  60.50787
_cell_volume       148.68620
_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 0.37548 0.37548 0.37548 1.00000
  Mg2 Mg 0.62452 0.62452 0.62452 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.76112 0.76112 0.76112 1.00000
  O2 O 0.23888 0.23888 0.23888 1.00000
  O3 O 0.76827 0.21387 0.76827 1.00000
  O4 O 0.76827 0.76827 0.21387 1.00000
  O5 O 0.21387 0.76827 0.76827 1.00000
  O6 O 0.23173 0.78613 0.23173 1.00000
  O7 O 0.23173 0.23173 0.78613 1.00000
  O8 O 0.78613 0.23173 0.23173 1.00000
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