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NbV5Ga6

Alexandria ALEX

Alex-ID: agm003677286 · Space group: P2/m (#10)

Basic Information

Formula
NbV5Ga6
Alex-ID
agm003677286
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.03
ų
Cell a
7.2318
Å
Cell b
4.8361
Å
Cell c
6.7032
Å
α angle
93.08
°
β angle
92.03
°
γ angle
48.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV5Ga6
Nb
1.00 · 8.3%
V
5.00 · 41.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.1815
eV/atom
Corrected total energy
-76.0169
eV
Raw total energy
-76.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
8.0365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_93_spg10

Decomposition

V6Ga5 Nb5Ga13 V2Ga

Computed at

2022-04-28 05:52:17.608200

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: agm003677286).

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 agm003677286
data_agm003677286
_cell_length_a     7.23181
_cell_length_b     4.83613
_cell_length_c     6.70320
_cell_angle_alpha  93.07855
_cell_angle_beta   92.02833
_cell_angle_gamma  48.02305
_cell_volume       174.03282
_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
  V1 V 0.50034 0.16983 0.66742 1.00000
  V2 V 0.00031 0.34215 0.33622 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.99969 0.65785 0.66378 1.00000
  V5 V 0.49966 0.83017 0.33258 1.00000
  Ga1 Ga 0.74701 0.08485 0.33801 1.00000
  Ga2 Ga 0.25301 0.57871 0.33802 1.00000
  Ga3 Ga 0.25699 0.24300 0.99995 1.00000
  Ga4 Ga 0.74301 0.75700 0.00005 1.00000
  Ga5 Ga 0.74699 0.42129 0.66198 1.00000
  Ga6 Ga 0.25299 0.91515 0.66199 1.00000
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