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GePH5NO4F

Alexandria ALEX

Alex-ID: agm006348792 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
GePH5NO4F
Alex-ID
agm006348792
元素数
6
位点数
52
空间群
Pnma (#62)
晶系
orthorhombic
体积
557.34
ų
晶胞参数 a
5.2083
Å
晶胞参数 b
6.8166
Å
晶胞参数 c
15.6985
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
GePH5NO4F
Ge
4.00 · 7.7%
P
4.00 · 7.7%
H
20.00 · 38.5%
N
4.00 · 7.7%
O
16.00 · 30.8%
F
4.00 · 7.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6863
eV/atom
校正后总能量
-309.4139
eV
原始总能量
-298.1772
eV

电子结构

间接带隙
4.0597
eV
直接带隙
4.5069
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE4F5_0_spg62

分解产物

GePH5NO4F

计算时间

2024-10-26 23:29:03.829526

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: agm006348792).

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 agm006348792
data_agm006348792
_cell_length_a     5.20830
_cell_length_b     6.81657
_cell_length_c     15.69846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       557.33815
_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 0.75000 0.83137 0.68319 1.00000
  Ge2 Ge 0.75000 0.33137 0.81681 1.00000
  Ge3 Ge 0.25000 0.16863 0.31681 1.00000
  Ge4 Ge 0.25000 0.66863 0.18319 1.00000
  P1 P 0.25000 0.09284 0.66676 1.00000
  P2 P 0.25000 0.59284 0.83324 1.00000
  P3 P 0.75000 0.90716 0.33324 1.00000
  P4 P 0.75000 0.40716 0.16676 1.00000
  H1 H 0.25000 0.41988 0.67804 1.00000
  H2 H 0.25000 0.91988 0.82196 1.00000
  H3 H 0.75000 0.58012 0.32196 1.00000
  H4 H 0.75000 0.08012 0.17804 1.00000
  H5 H 0.75000 0.42209 0.54332 1.00000
  H6 H 0.75000 0.92209 0.95668 1.00000
  H7 H 0.25000 0.57791 0.45668 1.00000
  H8 H 0.25000 0.07791 0.04332 1.00000
  H9 H 0.75000 0.17552 0.55452 1.00000
  H10 H 0.75000 0.67552 0.94548 1.00000
  H11 H 0.25000 0.82448 0.44548 1.00000
  H12 H 0.25000 0.32448 0.05452 1.00000
  H13 H 0.58746 0.27836 0.47347 1.00000
  H14 H 0.91254 0.77836 0.02653 1.00000
  H15 H 0.08746 0.72164 0.52653 1.00000
  H16 H 0.41254 0.22164 0.97347 1.00000
  H17 H 0.41254 0.72164 0.52653 1.00000
  H18 H 0.08746 0.22164 0.97347 1.00000
  H19 H 0.91254 0.27836 0.47347 1.00000
  H20 H 0.58746 0.77836 0.02653 1.00000
  N1 N 0.75000 0.28924 0.51090 1.00000
  N2 N 0.75000 0.78924 0.98910 1.00000
  N3 N 0.25000 0.71076 0.48910 1.00000
  N4 N 0.25000 0.21076 0.01090 1.00000
  O1 O 0.25000 0.31008 0.63171 1.00000
  O2 O 0.25000 0.81008 0.86829 1.00000
  O3 O 0.75000 0.68992 0.36829 1.00000
  O4 O 0.75000 0.18992 0.13171 1.00000
  O5 O 0.49073 0.99251 0.62580 1.00000
  O6 O 0.00927 0.49251 0.87420 1.00000
  O7 O 0.99073 0.00749 0.37420 1.00000
  O8 O 0.50927 0.50749 0.12580 1.00000
  O9 O 0.50927 0.00749 0.37420 1.00000
  O10 O 0.99073 0.50749 0.12580 1.00000
  O11 O 0.00927 0.99251 0.62580 1.00000
  O12 O 0.49073 0.49251 0.87420 1.00000
  O13 O 0.25000 0.09055 0.76357 1.00000
  O14 O 0.25000 0.59055 0.73643 1.00000
  O15 O 0.75000 0.90945 0.23643 1.00000
  O16 O 0.75000 0.40945 0.26357 1.00000
  F1 F 0.75000 0.66612 0.58285 1.00000
  F2 F 0.75000 0.16612 0.91715 1.00000
  F3 F 0.25000 0.33388 0.41715 1.00000
  F4 F 0.25000 0.83388 0.08285 1.00000
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