GeP2O7

Alexandria ALEX

Alex-ID: agm003226507 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

GeP2O7

Alex-ID

agm003226507

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

244.89

Å³

晶胞参数 a

4.7326

晶胞参数 b

6.7991

晶胞参数 c

7.8989

α 角

91.60

β 角

92.99

γ 角

105.05

组成

元素组成（原子分数）

组成信息

化学式

GeP2O7

2.00 · 10.0%

4.00 · 20.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4827

eV/atom

校正后总能量

-149.9426

原始总能量

-140.1106

电子结构

间接带隙

3.8265

直接带隙

3.8445

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_68_spg2

分解产物

GeP2O7

计算时间

2021-12-09 09:13:45.725018

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: agm003226507).

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 agm003226507
data_agm003226507
_cell_length_a     4.73264
_cell_length_b     6.79909
_cell_length_c     7.89887
_cell_angle_alpha  91.60041
_cell_angle_beta   92.99469
_cell_angle_gamma  105.04655
_cell_volume       244.89099
_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 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  P1 P 0.88922 0.25374 0.31053 1.00000
  P2 P 0.11078 0.74626 0.68947 1.00000
  P3 P 0.48523 0.86088 0.23663 1.00000
  P4 P 0.51477 0.13912 0.76337 1.00000
  O1 O 0.21594 0.93717 0.18983 1.00000
  O2 O 0.78406 0.06283 0.81017 1.00000
  O3 O 0.15635 0.29451 0.43618 1.00000
  O4 O 0.84365 0.70549 0.56382 1.00000
  O5 O 0.69954 0.03280 0.36259 1.00000
  O6 O 0.30046 0.96720 0.63741 1.00000
  O7 O 0.29861 0.59530 0.67360 1.00000
  O8 O 0.70139 0.40470 0.32640 1.00000
  O9 O 0.61267 0.32743 0.65944 1.00000
  O10 O 0.38733 0.67257 0.34056 1.00000
  O11 O 0.04489 0.76608 0.87670 1.00000
  O12 O 0.95511 0.23392 0.12330 1.00000
  O13 O 0.34403 0.17139 0.91685 1.00000
  O14 O 0.65597 0.82861 0.08315 1.00000

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