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Ga2HgPO6

Alexandria ALEX

Alex-ID: agm004976141 · 空间群: C2/c (#15)

基础信息

化学式
Ga2HgPO6
Alex-ID
agm004976141
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
279.00
ų
晶胞参数 a
5.6363
Å
晶胞参数 b
7.5289
Å
晶胞参数 c
7.5289
Å
α 角
109.12
°
β 角
77.21
°
γ 角
77.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2HgPO6
Ga
4.00 · 20.0%
Hg
2.00 · 10.0%
P
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1629
eV/atom
形成能
-2.0298
eV/atom
校正后总能量
-123.7533
eV
原始总能量
-115.3258
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.9959
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_723_spg15

分解产物

Hg3PO4 Ga2O3 GaPO4

计算时间

2022-07-31 01:41:09.916081

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: agm004976141).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004976141
data_agm004976141
_cell_length_a     5.63633
_cell_length_b     7.52892
_cell_length_c     7.52892
_cell_angle_alpha  109.11865
_cell_angle_beta   77.20741
_cell_angle_gamma  77.20741
_cell_volume       278.99580
_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
  Ga1 Ga 0.36057 0.71119 0.54870 1.00000
  Ga2 Ga 0.13943 0.45130 0.28881 1.00000
  Ga3 Ga 0.63943 0.28881 0.45130 1.00000
  Ga4 Ga 0.86057 0.54870 0.71119 1.00000
  Hg1 Hg 0.25000 0.93315 0.06685 1.00000
  Hg2 Hg 0.75000 0.06685 0.93315 1.00000
  P1 P 0.25000 0.21091 0.78909 1.00000
  P2 P 0.75000 0.78909 0.21091 1.00000
  O1 O 0.22400 0.99838 0.73069 1.00000
  O2 O 0.27600 0.26931 0.00162 1.00000
  O3 O 0.77600 0.00162 0.26931 1.00000
  O4 O 0.72400 0.73069 0.99838 1.00000
  O5 O 0.50169 0.79201 0.34803 1.00000
  O6 O 0.99831 0.65197 0.20799 1.00000
  O7 O 0.49831 0.20799 0.65197 1.00000
  O8 O 0.00169 0.34803 0.79201 1.00000
  O9 O 0.03242 0.68134 0.58453 1.00000
  O10 O 0.46758 0.41547 0.31866 1.00000
  O11 O 0.96758 0.31866 0.41547 1.00000
  O12 O 0.53242 0.58453 0.68134 1.00000
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