Ga12Hg3P5

Alexandria ALEX

Alex-ID: agm001820596 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Ga12Hg3P5

Alex-ID

agm001820596

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,752.64

Å³

晶胞参数 a

13.1554

晶胞参数 b

13.1554

晶胞参数 c

13.1554

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ga12Hg3P5

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2789

eV/atom

形成能

0.0745

eV/atom

校正后总能量

-251.9756

原始总能量

-251.9756

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

29.0302

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Ga Hg GaP

计算时间

2021-07-24 20:42:09.862088

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: agm001820596).

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 agm001820596
data_agm001820596
_cell_length_a     13.15543
_cell_length_b     13.15543
_cell_length_c     13.15543
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1752.64054
_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
  Hg1 Hg 0.75000 0.37500 0.12500 1.00000
  Hg2 Hg 0.87500 0.75000 0.12500 1.00000
  Hg3 Hg 0.37500 0.75000 0.62500 1.00000
  Hg4 Hg 0.25000 0.12500 0.37500 1.00000
  Hg5 Hg 0.87500 0.12500 0.25000 1.00000
  Hg6 Hg 0.37500 0.62500 0.25000 1.00000
  Hg7 Hg 0.62500 0.37500 0.75000 1.00000
  Hg8 Hg 0.12500 0.87500 0.75000 1.00000
  Hg9 Hg 0.75000 0.87500 0.62500 1.00000
  Hg10 Hg 0.62500 0.25000 0.37500 1.00000
  Hg11 Hg 0.12500 0.25000 0.87500 1.00000
  Hg12 Hg 0.25000 0.62500 0.87500 1.00000
  P1 P 0.12500 0.37500 0.25000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  P4 P 0.37500 0.25000 0.12500 1.00000
  P5 P 0.50000 0.00000 0.50000 1.00000
  P6 P 0.50000 0.50000 0.00000 1.00000
  P7 P 0.12500 0.75000 0.37500 1.00000
  P8 P 0.75000 0.12500 0.87500 1.00000
  P9 P 0.75000 0.62500 0.37500 1.00000
  P10 P 0.37500 0.12500 0.75000 1.00000
  P11 P 0.62500 0.87500 0.25000 1.00000
  P12 P 0.50000 0.50000 0.50000 1.00000
  P13 P 0.50000 0.00000 0.00000 1.00000
  P14 P 0.00000 0.00000 0.50000 1.00000
  P15 P 0.25000 0.37500 0.62500 1.00000
  P16 P 0.25000 0.87500 0.12500 1.00000
  P17 P 0.00000 0.50000 0.50000 1.00000
  P18 P 0.87500 0.25000 0.62500 1.00000
  P19 P 0.62500 0.75000 0.87500 1.00000
  P20 P 0.87500 0.62500 0.75000 1.00000
  Ga1 Ga 0.72351 0.12656 0.04916 1.00000
  Ga2 Ga 0.32565 0.54916 0.42260 1.00000
  Ga3 Ga 0.95084 0.37344 0.27649 1.00000
  Ga4 Ga 0.54916 0.22351 0.12656 1.00000
  Ga5 Ga 0.59695 0.72351 0.67435 1.00000
  Ga6 Ga 0.95084 0.57740 0.17435 1.00000
  Ga7 Ga 0.32565 0.77649 0.40305 1.00000
  Ga8 Ga 0.07740 0.90305 0.12656 1.00000
  Ga9 Ga 0.57740 0.95084 0.67435 1.00000
  Ga10 Ga 0.72351 0.59695 0.17435 1.00000
  Ga11 Ga 0.77649 0.45084 0.37344 1.00000
  Ga12 Ga 0.82565 0.92260 0.04916 1.00000
  Ga13 Ga 0.12656 0.72351 0.54916 1.00000
  Ga14 Ga 0.37344 0.42260 0.09695 1.00000
  Ga15 Ga 0.09695 0.92260 0.37344 1.00000
  Ga16 Ga 0.40305 0.12656 0.57740 1.00000
  Ga17 Ga 0.09695 0.17435 0.22351 1.00000
  Ga18 Ga 0.45084 0.67435 0.07740 1.00000
  Ga19 Ga 0.82565 0.90305 0.27649 1.00000
  Ga20 Ga 0.12656 0.40305 0.07740 1.00000
  Ga21 Ga 0.37344 0.95084 0.77649 1.00000
  Ga22 Ga 0.57740 0.62656 0.40305 1.00000
  Ga23 Ga 0.92260 0.82565 0.54916 1.00000
  Ga24 Ga 0.77649 0.32565 0.90305 1.00000
  Ga25 Ga 0.42260 0.37344 0.59695 1.00000
  Ga26 Ga 0.07740 0.17435 0.45084 1.00000
  Ga27 Ga 0.22351 0.67435 0.09695 1.00000
  Ga28 Ga 0.17435 0.09695 0.72351 1.00000
  Ga29 Ga 0.62656 0.04916 0.22351 1.00000
  Ga30 Ga 0.87344 0.59695 0.92260 1.00000
  Ga31 Ga 0.54916 0.32565 0.92260 1.00000
  Ga32 Ga 0.59695 0.87344 0.42260 1.00000
  Ga33 Ga 0.90305 0.82565 0.77649 1.00000
  Ga34 Ga 0.90305 0.07740 0.62656 1.00000
  Ga35 Ga 0.87344 0.27649 0.45084 1.00000
  Ga36 Ga 0.17435 0.07740 0.95084 1.00000
  Ga37 Ga 0.62656 0.57740 0.90305 1.00000
  Ga38 Ga 0.42260 0.04916 0.32565 1.00000
  Ga39 Ga 0.27649 0.40305 0.82565 1.00000
  Ga40 Ga 0.22351 0.54916 0.62656 1.00000
  Ga41 Ga 0.92260 0.09695 0.87344 1.00000
  Ga42 Ga 0.67435 0.22351 0.59695 1.00000
  Ga43 Ga 0.45084 0.77649 0.87344 1.00000
  Ga44 Ga 0.04916 0.42260 0.82565 1.00000
  Ga45 Ga 0.40305 0.27649 0.32565 1.00000
  Ga46 Ga 0.04916 0.62656 0.72351 1.00000
  Ga47 Ga 0.67435 0.45084 0.57740 1.00000
  Ga48 Ga 0.27649 0.87344 0.95084 1.00000

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