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NbGa6

Alexandria ALEX

Alex-ID: agm005405333 · Space group: Im-3m (#229)

Basic Information

Formula
NbGa6
Alex-ID
agm005405333
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
171.07
ų
Cell a
6.0571
Å
Cell b
6.0571
Å
Cell c
6.0571
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGa6
Nb
1.00 · 14.3%
Ga
6.00 · 85.7%

Energy & Stability

Energy above hull
0.9703
eV/atom
Formation energy
0.7905
eV/atom
Corrected total energy
-22.7120
eV
Raw total energy
-22.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2005
Total magnetisation
2.9311
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

NbGa3 Ga

Computed at

2022-12-15 16:19:48.142886

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: agm005405333).

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 agm005405333
data_agm005405333
_cell_length_a     6.05710
_cell_length_b     6.05710
_cell_length_c     6.05710
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       171.06900
_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
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ga2 Ga 0.50000 0.75000 0.25000 1.00000
  Ga3 Ga 0.25000 0.50000 0.75000 1.00000
  Ga4 Ga 0.75000 0.25000 0.50000 1.00000
  Ga5 Ga 0.50000 0.25000 0.75000 1.00000
  Ga6 Ga 0.75000 0.50000 0.25000 1.00000
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