Mg2Al2SiO9

Alexandria ALEX

Alex-ID: agm005219984 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mg2Al2SiO9

Alex-ID

agm005219984

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

333.09

Å³

晶胞参数 a

5.3898

晶胞参数 b

5.4746

晶胞参数 c

13.3076

α 角

101.78

β 角

88.47

γ 角

119.56

组成

元素组成（原子分数）

组成信息

化学式

Mg2Al2SiO9

4.00 · 14.3%

2.00 · 7.1%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.3195

eV/atom

形成能

-2.5811

eV/atom

校正后总能量

-193.7257

原始总能量

-181.0845

电子结构

间接带隙

0.0000

直接带隙

0.1147

费米能级态密度

4.8519

总磁矩

8.0273

μB

其他信息

原型 ID

AB2C2D9_58_spg1

分解产物

Mg2Al4Si5O18 MgAl2O4 Mg2SiO4 MgO8

计算时间

2023-05-12 12:30:33.189099

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: agm005219984).

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 agm005219984
data_agm005219984
_cell_length_a     5.38983
_cell_length_b     5.47464
_cell_length_c     13.30756
_cell_angle_alpha  101.78158
_cell_angle_beta   88.47424
_cell_angle_gamma  119.56087
_cell_volume       333.09389
_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 0.87258 0.35077 0.22286 1.00000
  Mg2 Mg 0.56533 0.79983 0.35992 1.00000
  Mg3 Mg 0.80897 0.07745 0.76633 1.00000
  Mg4 Mg 0.46517 0.39119 0.76001 1.00000
  Al1 Al 0.08928 0.94593 0.53903 1.00000
  Al2 Al 0.48625 0.16226 0.97638 1.00000
  Al3 Al 0.16825 0.76960 0.75358 1.00000
  Al4 Al 0.23898 0.07354 0.22568 1.00000
  Si1 Si 0.41606 0.61767 0.54175 1.00000
  Si2 Si 0.82508 0.85091 0.01992 1.00000
  O1 O 0.55982 0.52482 0.99860 1.00000
  O2 O 0.84038 0.41242 0.69125 1.00000
  O3 O 0.46524 0.09573 0.83432 1.00000
  O4 O 0.93036 0.78868 0.28458 1.00000
  O5 O 0.72506 0.73093 0.48886 1.00000
  O6 O 0.21409 0.70315 0.17653 1.00000
  O7 O 0.29117 0.78404 0.48684 1.00000
  O8 O 0.50128 0.22308 0.12663 1.00000
  O9 O 0.54149 0.09699 0.30159 1.00000
  O10 O 0.12364 0.86755 0.97831 1.00000
  O11 O 0.91079 0.99332 0.14541 1.00000
  O12 O 0.12603 0.00395 0.67490 1.00000
  O13 O 0.45688 0.71988 0.66857 1.00000
  O14 O 0.84433 0.76081 0.82095 1.00000
  O15 O 0.76805 0.08089 0.98018 1.00000
  O16 O 0.25016 0.40962 0.29217 1.00000
  O17 O 0.21522 0.27473 0.50498 1.00000
  O18 O 0.15414 0.47917 0.81451 1.00000

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