MgH12SeO9

Alexandria ALEX

Alex-ID: agm005289822 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgH12SeO9

Alex-ID

agm005289822

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

241.94

Å³

晶胞参数 a

3.4937

晶胞参数 b

7.2739

晶胞参数 c

9.7893

α 角

82.78

β 角

78.82

γ 角

86.44

组成

元素组成（原子分数）

组成信息

化学式

MgH12SeO9

1.00 · 4.3%

12.00 · 52.2%

1.00 · 4.3%

9.00 · 39.1%

能量与稳定性

凸包上方能量

0.2576

eV/atom

形成能

-1.2747

eV/atom

校正后总能量

-117.9033

原始总能量

-111.5827

电子结构

间接带隙

3.3743

直接带隙

3.3891

费米能级态密度

0.0000

总磁矩

0.0454

μB

其他信息

原型 ID

ABC9D12_9_spg1

分解产物

MgH12SeO9

计算时间

2023-06-10 03:30:23.590065

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: agm005289822).

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 agm005289822
data_agm005289822
_cell_length_a     3.49372
_cell_length_b     7.27393
_cell_length_c     9.78934
_cell_angle_alpha  82.77949
_cell_angle_beta   78.81842
_cell_angle_gamma  86.43995
_cell_volume       241.93751
_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 0.86803 0.29424 0.75714 1.00000
  H1 H 0.36355 0.94942 0.73702 1.00000
  H2 H 0.69541 0.48300 0.05195 1.00000
  H3 H 0.98697 0.53607 0.52604 1.00000
  H4 H 0.85307 0.34064 0.49033 1.00000
  H5 H 0.98277 0.76551 0.88136 1.00000
  H6 H 0.70544 0.09877 0.43454 1.00000
  H7 H 0.14620 0.77362 0.39803 1.00000
  H8 H 0.67122 0.16558 0.37250 1.00000
  H9 H 0.29696 0.37899 0.92745 1.00000
  H10 H 0.36029 0.61645 0.19347 1.00000
  H11 H 0.57860 0.27957 0.11852 1.00000
  H12 H 0.08322 0.80558 0.56024 1.00000
  Se1 Se 0.52799 0.89673 0.05696 1.00000
  O1 O 0.31839 0.35718 0.82911 1.00000
  O2 O 0.11529 0.88978 0.72544 1.00000
  O3 O 0.77586 0.04744 0.11668 1.00000
  O4 O 0.78506 0.02230 0.76755 1.00000
  O5 O 0.47135 0.40783 0.09849 1.00000
  O6 O 0.99071 0.39332 0.55293 1.00000
  O7 O 0.40685 0.74048 0.21929 1.00000
  O8 O 0.89342 0.72179 0.98444 1.00000
  O9 O 0.97815 0.74532 0.49091 1.00000

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