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Ge2N2O

Alexandria ALEX

Alex-ID: agm005274515 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ge2N2O
Alex-ID
agm005274515
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.96
ų
Cell a
5.4755
Å
Cell b
5.6353
Å
Cell c
10.5027
Å
α angle
89.87
°
β angle
104.92
°
γ angle
117.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2N2O
Ge
8.00 · 40.0%
N
8.00 · 40.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.7258
eV/atom
Corrected total energy
-134.9069
eV
Raw total energy
-132.0977
eV

Electronic Structure

Indirect band gap
1.7083
eV
Direct band gap
1.7083
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1310_spg1

Decomposition

Ge2N2O

Computed at

2023-05-08 06:20:39.104991

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274515).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005274515
data_agm005274515
_cell_length_a     5.47554
_cell_length_b     5.63532
_cell_length_c     10.50269
_cell_angle_alpha  89.86564
_cell_angle_beta   104.91749
_cell_angle_gamma  117.21731
_cell_volume       275.95782
_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 0.52867 0.99332 0.93067 1.00000
  Ge2 Ge 0.76084 0.89604 0.68957 1.00000
  Ge3 Ge 0.37422 0.74351 0.18042 1.00000
  Ge4 Ge 0.85691 0.64127 0.93424 1.00000
  Ge5 Ge 0.53750 0.48897 0.43024 1.00000
  Ge6 Ge 0.72163 0.39430 0.18669 1.00000
  Ge7 Ge 0.35939 0.25450 0.68273 1.00000
  Ge8 Ge 0.85811 0.13661 0.43435 1.00000
  N1 N 0.65238 0.83464 0.50649 1.00000
  N2 N 0.24539 0.74912 0.99812 1.00000
  N3 N 0.68933 0.57311 0.75363 1.00000
  N4 N 0.48564 0.49140 0.24722 1.00000
  N5 N 0.66393 0.33867 0.00725 1.00000
  N6 N 0.10878 0.15472 0.77553 1.00000
  N7 N 0.24945 0.24387 0.49789 1.00000
  N8 N 0.68397 0.07986 0.25452 1.00000
  O1 O 0.50678 0.99583 0.74916 1.00000
  O2 O 0.08091 0.66788 0.24874 1.00000
  O3 O 0.82793 0.41579 0.49619 1.00000
  O4 O 0.80866 0.90738 0.99635 1.00000
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