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Nb2Ga17

Alexandria ALEX

Alex-ID: agm007763232 · Space group: R-3m (#166)

Basic Information

Formula
Nb2Ga17
Alex-ID
agm007763232
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
347.83
ų
Cell a
8.4702
Å
Cell b
8.4702
Å
Cell c
8.4702
Å
α angle
51.90
°
β angle
51.90
°
γ angle
51.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ga17
Nb
2.00 · 10.5%
Ga
17.00 · 89.5%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-71.7664
eV
Raw total energy
-71.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B17_8_spg166

Decomposition

NbGa3 Ga

Computed at

2024-03-14 19:04:04.524524

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: agm007763232).

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 agm007763232
data_agm007763232
_cell_length_a     8.47018
_cell_length_b     8.47018
_cell_length_c     8.47018
_cell_angle_alpha  51.89879
_cell_angle_beta   51.89879
_cell_angle_gamma  51.89879
_cell_volume       347.83122
_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 0.74997 0.74997 0.74997 1.00000
  Nb2 Nb 0.25003 0.25003 0.25003 1.00000
  Ga1 Ga 0.42989 0.79870 0.42989 1.00000
  Ga2 Ga 0.79870 0.42989 0.42989 1.00000
  Ga3 Ga 0.07746 0.07746 0.07746 1.00000
  Ga4 Ga 0.92254 0.92254 0.92254 1.00000
  Ga5 Ga 0.00000 0.50000 0.00000 1.00000
  Ga6 Ga 0.00000 0.00000 0.50000 1.00000
  Ga7 Ga 0.50000 0.00000 0.00000 1.00000
  Ga8 Ga 0.66834 0.00000 0.33166 1.00000
  Ga9 Ga 0.33166 0.66834 0.00000 1.00000
  Ga10 Ga 0.00000 0.33166 0.66834 1.00000
  Ga11 Ga 0.33166 0.00000 0.66834 1.00000
  Ga12 Ga 0.66834 0.33166 0.00000 1.00000
  Ga13 Ga 0.00000 0.66834 0.33166 1.00000
  Ga14 Ga 0.20130 0.57011 0.57011 1.00000
  Ga15 Ga 0.57011 0.20130 0.57011 1.00000
  Ga16 Ga 0.57011 0.57011 0.20130 1.00000
  Ga17 Ga 0.42989 0.42989 0.79870 1.00000
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