Navigation

HEAS Data Platform · Materials Science Database

Nb2GaBr2

Alexandria ALEX

Alex-ID: agm002922326 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb2GaBr2
Alex-ID
agm002922326
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.96
ų
Cell a
5.2590
Å
Cell b
5.2590
Å
Cell c
5.5235
Å
α angle
61.57
°
β angle
61.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2GaBr2
Nb
2.00 · 40.0%
Ga
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0049
eV/atom
Formation energy
0.3328
eV/atom
Corrected total energy
-24.8506
eV
Raw total energy
-24.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Nb5Ga13 Nb3Br7 Nb3Ga2

Computed at

2016-12-06 18:29:32

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: agm002922326).

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 agm002922326
data_agm002922326
_cell_length_a     5.25903
_cell_length_b     5.25903
_cell_length_c     5.52353
_cell_angle_alpha  61.57180
_cell_angle_beta   61.57180
_cell_angle_gamma  90.00000
_cell_volume       112.95809
_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
  Nb1 Nb 0.35941 0.35941 0.28119 1.00000
  Nb2 Nb 0.64059 0.64059 0.71881 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
Get direct link