Navigation

HEAS Data Platform · Materials Science Database

Nb3Ga4

Alexandria ALEX

Alex-ID: agm003290276 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb3Ga4
Alex-ID
agm003290276
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.69
ų
Cell a
3.3824
Å
Cell b
3.3824
Å
Cell c
10.8172
Å
α angle
98.99
°
β angle
98.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ga4
Nb
3.00 · 42.9%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2808
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-42.8222
eV
Raw total energy
-42.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2925
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Nb5Ga13 Nb3Ga2

Computed at

2022-01-16 15:33:17.416777

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: agm003290276).

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 agm003290276
data_agm003290276
_cell_length_a     3.38236
_cell_length_b     3.38236
_cell_length_c     10.81716
_cell_angle_alpha  98.99465
_cell_angle_beta   98.99467
_cell_angle_gamma  90.00000
_cell_volume       120.68949
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.28204 0.28204 0.56409 1.00000
  Nb3 Nb 0.71796 0.71796 0.43591 1.00000
  Ga1 Ga 0.14416 0.14416 0.28832 1.00000
  Ga2 Ga 0.42117 0.42117 0.84233 1.00000
  Ga3 Ga 0.57883 0.57883 0.15767 1.00000
  Ga4 Ga 0.85584 0.85584 0.71168 1.00000
Get direct link