MgAl4(HO)12

Alexandria ALEX

Alex-ID: agm005281884 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgAl4(HO)12

Alex-ID

agm005281884

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

276.67

Å³

晶胞参数 a

5.2212

晶胞参数 b

7.1745

晶胞参数 c

8.1045

α 角

97.30

β 角

101.55

γ 角

108.18

组成

元素组成（原子分数）

组成信息

化学式

MgAl4(HO)12

1.00 · 3.4%

4.00 · 13.8%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.1091

eV/atom

形成能

-2.0242

eV/atom

校正后总能量

-173.6548

原始总能量

-165.2273

电子结构

间接带隙

3.6677

直接带隙

3.9931

费米能级态密度

0.0000

总磁矩

-0.0004

μB

其他信息

原型 ID

AB4C12D12_12_spg1

分解产物

MgAl2O4 AlHO2 H4O H2O

计算时间

2023-05-12 11:30:49.691177

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: agm005281884).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005281884
data_agm005281884
_cell_length_a     5.22125
_cell_length_b     7.17452
_cell_length_c     8.10454
_cell_angle_alpha  97.30123
_cell_angle_beta   101.55263
_cell_angle_gamma  108.18204
_cell_volume       276.67043
_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 0.26230 0.26165 0.68264 1.00000
  Al1 Al 0.32131 0.81220 0.83358 1.00000
  Al2 Al 0.58697 0.19387 0.09247 1.00000
  Al3 Al 0.70521 0.63749 0.69684 1.00000
  Al4 Al 0.23598 0.34849 0.28510 1.00000
  H1 H 0.98909 0.61252 0.98208 1.00000
  H2 H 0.94737 0.19187 0.77629 1.00000
  H3 H 0.87302 0.21843 0.43213 1.00000
  H4 H 0.07024 0.67274 0.52969 1.00000
  H5 H 0.78709 0.31267 0.71341 1.00000
  H6 H 0.49560 0.70140 0.41902 1.00000
  H7 H 0.75781 0.90167 0.05643 1.00000
  H8 H 0.14566 0.11087 0.87425 1.00000
  H9 H 0.42075 0.52796 0.93158 1.00000
  H10 H 0.65680 0.53497 0.18329 1.00000
  H11 H 0.32379 0.02367 0.29404 1.00000
  H12 H 0.74757 0.00509 0.73607 1.00000
  O1 O 0.99143 0.71973 0.91782 1.00000
  O2 O 0.93529 0.34419 0.14194 1.00000
  O3 O 0.06146 0.21748 0.44140 1.00000
  O4 O 0.03395 0.74809 0.62529 1.00000
  O5 O 0.64862 0.36866 0.65598 1.00000
  O6 O 0.44877 0.57314 0.45455 1.00000
  O7 O 0.58327 0.92483 0.05594 1.00000
  O8 O 0.33178 0.09377 0.87583 1.00000
  O9 O 0.38210 0.56000 0.81421 1.00000
  O10 O 0.47550 0.43462 0.12404 1.00000
  O11 O 0.39284 0.14934 0.25783 1.00000
  O12 O 0.60653 0.86638 0.71802 1.00000

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