Navigation

HEAS Data Platform · Materials Science Database

GeBrN

Alexandria ALEX

Alex-ID: agm005690826 · Space group: P-1 (#2)

Basic Information

Formula
GeBrN
Alex-ID
agm005690826
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.98
ų
Cell a
3.4979
Å
Cell b
4.3245
Å
Cell c
12.6320
Å
α angle
91.39
°
β angle
88.82
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeBrN
Ge
2.00 · 33.3%
Br
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
1.9011
eV/atom
Formation energy
1.4779
eV/atom
Corrected total energy
-19.6180
eV
Raw total energy
-19.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
0.5224
Total magnetisation
5.9915
μB

Additional Information

Prototype ID

ABC_6364_spg25

Decomposition

GeBr2 Ge(BrN)2 Ge3N4

Computed at

2023-06-18 01:43:17.955640

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: agm005690826).

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 agm005690826
data_agm005690826
_cell_length_a     3.49789
_cell_length_b     4.32448
_cell_length_c     12.63198
_cell_angle_alpha  91.38761
_cell_angle_beta   88.82326
_cell_angle_gamma  89.96219
_cell_volume       190.98199
_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 0.67915 0.24714 0.46224 1.00000
  Ge2 Ge 0.32085 0.75286 0.53776 1.00000
  Br1 Br 0.75100 0.76441 0.69716 1.00000
  Br2 Br 0.24900 0.23559 0.30284 1.00000
  N1 N 0.75264 0.72657 0.12491 1.00000
  N2 N 0.24736 0.27343 0.87509 1.00000
Get direct link