MgAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005289867 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgAl2H4Pb2(O2F3)2

Alex-ID

agm005289867

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

234.58

Å³

晶胞参数 a

5.0828

晶胞参数 b

7.5300

晶胞参数 c

8.0015

α 角

123.09

β 角

88.52

γ 角

110.66

组成

元素组成（原子分数）

组成信息

化学式

MgAl2H4Pb2(O2F3)2

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

2.00 · 10.5%

4.00 · 21.1%

6.00 · 31.6%

能量与稳定性

凸包上方能量

0.1135

eV/atom

形成能

-2.5205

eV/atom

校正后总能量

-105.7070

原始总能量

-102.8978

电子结构

间接带隙

0.0000

直接带隙

0.3216

费米能级态密度

1.2440

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E4F6_11_spg2

分解产物

AlHO2 AlH2PbO2F3 H2O MgF2 AlF3 Pb

计算时间

2023-05-07 23:34:36.015529

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: agm005289867).

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 agm005289867
data_agm005289867
_cell_length_a     5.08278
_cell_length_b     7.52998
_cell_length_c     8.00154
_cell_angle_alpha  123.08933
_cell_angle_beta   88.51589
_cell_angle_gamma  110.66338
_cell_volume       234.57797
_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 0.49721 0.01499 0.50989 1.00000
  Al1 Al 0.94343 0.65388 0.21247 1.00000
  Al2 Al 0.05132 0.37631 0.80722 1.00000
  H1 H 0.38375 0.58460 0.14352 1.00000
  H2 H 0.61114 0.44569 0.87619 1.00000
  H3 H 0.32114 0.87050 0.13012 1.00000
  H4 H 0.67365 0.15994 0.88975 1.00000
  Pb1 Pb 0.82274 0.77968 0.76946 1.00000
  Pb2 Pb 0.17184 0.25062 0.25021 1.00000
  O1 O 0.17975 0.48117 0.07901 1.00000
  O2 O 0.81514 0.54915 0.94073 1.00000
  O3 O 0.25039 0.92756 0.25763 1.00000
  O4 O 0.74431 0.10274 0.76220 1.00000
  F1 F 0.69833 0.79689 0.32066 1.00000
  F2 F 0.29649 0.23325 0.69929 1.00000
  F3 F 0.67631 0.38298 0.16749 1.00000
  F4 F 0.31836 0.64709 0.85197 1.00000
  F5 F 0.13091 0.75666 0.46269 1.00000
  F6 F 0.86380 0.27334 0.55699 1.00000

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