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Nb5Ga3

Alexandria ALEX

Alex-ID: agm003217876 · Space group: I4/mcm (#140)

Basic Information

Formula
Nb5Ga3
Alex-ID
agm003217876
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
274.18
ų
Cell a
7.7577
Å
Cell b
7.7577
Å
Cell c
7.7577
Å
α angle
96.23
°
β angle
96.23
°
γ angle
141.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Ga3
Nb
10.00 · 62.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-124.4928
eV
Raw total energy
-124.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
11.8302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Nb5Ga Nb3Ga2

Computed at

2021-12-06 06:34:57.032106

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: agm003217876).

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 agm003217876
data_agm003217876
_cell_length_a     7.75774
_cell_length_b     7.75774
_cell_length_c     7.75773
_cell_angle_alpha  96.22746
_cell_angle_beta   96.22746
_cell_angle_gamma  141.54055
_cell_volume       274.17906
_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 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Nb3 Nb 0.22160 0.07574 0.29734 1.00000
  Nb4 Nb 0.77840 0.92426 0.70266 1.00000
  Nb5 Nb 0.27840 0.57574 0.85414 1.00000
  Nb6 Nb 0.72160 0.42426 0.14586 1.00000
  Nb7 Nb 0.07574 0.77840 0.85414 1.00000
  Nb8 Nb 0.92426 0.22160 0.14586 1.00000
  Nb9 Nb 0.57574 0.72160 0.29734 1.00000
  Nb10 Nb 0.42426 0.27840 0.70266 1.00000
  Ga1 Ga 0.75000 0.75000 0.00000 1.00000
  Ga2 Ga 0.25000 0.25000 0.00000 1.00000
  Ga3 Ga 0.66555 0.16555 0.83110 1.00000
  Ga4 Ga 0.33445 0.83445 0.16890 1.00000
  Ga5 Ga 0.83445 0.66555 0.50000 1.00000
  Ga6 Ga 0.16555 0.33445 0.50000 1.00000
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