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Ge2BrN

Alexandria ALEX

Alex-ID: agm002861982 · Space group: I-42d (#122)

Basic Information

Formula
Ge2BrN
Alex-ID
agm002861982
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
161.38
ų
Cell a
6.7940
Å
Cell b
6.7940
Å
Cell c
5.9416
Å
α angle
55.13
°
β angle
55.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2BrN
Ge
4.00 · 50.0%
Br
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5486
eV/atom
Formation energy
0.2237
eV/atom
Corrected total energy
-35.9308
eV
Raw total energy
-35.9308
eV

Electronic Structure

Indirect band gap
0.0105
eV
Direct band gap
0.3126
eV
DOS at Fermi level
0.0285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

GeBr2 Ge Ge3N4

Computed at

2016-03-17 22:12:14

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: agm002861982).

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 agm002861982
data_agm002861982
_cell_length_a     6.79403
_cell_length_b     6.79403
_cell_length_c     5.94161
_cell_angle_alpha  55.12882
_cell_angle_beta   55.12882
_cell_angle_gamma  90.00000
_cell_volume       161.37991
_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 0.51144 0.12500 0.25000 1.00000
  Ge2 Ge 0.23856 0.62500 0.25000 1.00000
  Ge3 Ge 0.37500 0.48856 0.75000 1.00000
  Ge4 Ge 0.87500 0.76144 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 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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