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Ge2SeN

Alexandria ALEX

Alex-ID: agm002861985 · Space group: I-42d (#122)

Basic Information

Formula
Ge2SeN
Alex-ID
agm002861985
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.55
ų
Cell a
6.1670
Å
Cell b
6.1670
Å
Cell c
5.8193
Å
α angle
58.00
°
β angle
58.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2SeN
Ge
4.00 · 50.0%
Se
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4780
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-39.4745
eV
Raw total energy
-39.4745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

GeSe Ge Ge3N4

Computed at

2016-03-18 02:44:07

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: agm002861985).

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 agm002861985
data_agm002861985
_cell_length_a     6.16700
_cell_length_b     6.16700
_cell_length_c     5.81931
_cell_angle_alpha  58.00306
_cell_angle_beta   58.00306
_cell_angle_gamma  90.00000
_cell_volume       146.55080
_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 0.54703 0.12500 0.25000 1.00000
  Ge2 Ge 0.20297 0.62500 0.25000 1.00000
  Ge3 Ge 0.37500 0.45297 0.75000 1.00000
  Ge4 Ge 0.87500 0.79703 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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