Navigation

HEAS Data Platform · Materials Science Database

SiGeN

Alexandria ALEX

Alex-ID: agm002107124 · Space group: Imm2 (#44)

Basic Information

Formula
SiGeN
Alex-ID
agm002107124
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
173.41
ų
Cell a
12.1353
Å
Cell b
2.8947
Å
Cell c
4.9366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiGeN
Si
4.00 · 33.3%
Ge
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4079
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-76.2684
eV
Raw total energy
-76.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
3.5608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6277_spg8

Decomposition

Si Ge Si3N4

Computed at

2021-11-12 10:18:51.481894

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: agm002107124).

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 agm002107124
data_agm002107124
_cell_length_a     12.13528
_cell_length_b     2.89465
_cell_length_c     4.93663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.41095
_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
  Si1 Si 0.19714 0.00000 0.83083 1.00000
  Si2 Si 0.80286 0.00000 0.83083 1.00000
  Si3 Si 0.69714 0.50000 0.33083 1.00000
  Si4 Si 0.30286 0.50000 0.33083 1.00000
  Ge1 Ge 0.00000 0.00000 0.95452 1.00000
  Ge2 Ge 0.50000 0.50000 0.45452 1.00000
  Ge3 Ge 0.00000 0.50000 0.40308 1.00000
  Ge4 Ge 0.50000 0.00000 0.90308 1.00000
  N1 N 0.26186 0.00000 0.15595 1.00000
  N2 N 0.73814 0.00000 0.15595 1.00000
  N3 N 0.76186 0.50000 0.65595 1.00000
  N4 N 0.23814 0.50000 0.65595 1.00000
Get direct link