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GePHO5

Alexandria ALEX

Alex-ID: agm006799201 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
GePHO5
Alex-ID
agm006799201
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
164.31
ų
晶胞参数 a
5.1312
Å
晶胞参数 b
5.1395
Å
晶胞参数 c
7.1036
Å
α 角
106.36
°
β 角
107.86
°
γ 角
99.67
°

组成

元素组成（原子分数）
组成信息
化学式
GePHO5
Ge
2.00 · 12.5%
P
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.2062
eV/atom
校正后总能量
-111.4158
eV
原始总能量
-104.3928
eV

电子结构

间接带隙
3.4681
eV
直接带隙
3.4681
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_359_spg2

分解产物

GePHO5

计算时间

2024-05-04 05:15:25.605241

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: agm006799201).

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 agm006799201
data_agm006799201
_cell_length_a     5.13117
_cell_length_b     5.13950
_cell_length_c     7.10363
_cell_angle_alpha  106.36276
_cell_angle_beta   107.86336
_cell_angle_gamma  99.67426
_cell_volume       164.30591
_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
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  P1 P 0.67290 0.32822 0.24072 1.00000
  P2 P 0.32710 0.67178 0.75928 1.00000
  H1 H 0.31917 0.94116 0.30757 1.00000
  H2 H 0.68083 0.05884 0.69243 1.00000
  O1 O 0.88941 0.08076 0.74050 1.00000
  O2 O 0.68219 0.11200 0.36067 1.00000
  O3 O 0.24767 0.36989 0.60087 1.00000
  O4 O 0.36397 0.25227 0.08449 1.00000
  O5 O 0.88167 0.30746 0.12411 1.00000
  O6 O 0.11833 0.69254 0.87589 1.00000
  O7 O 0.63603 0.74773 0.91551 1.00000
  O8 O 0.75233 0.63011 0.39913 1.00000
  O9 O 0.31781 0.88800 0.63933 1.00000
  O10 O 0.11059 0.91924 0.25950 1.00000
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