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Nb4Ga3H2

Alexandria ALEX

Alex-ID: agm006359735 · Space group: C2/c (#15)

Basic Information

Formula
Nb4Ga3H2
Alex-ID
agm006359735
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.72
ų
Cell a
7.2377
Å
Cell b
7.2377
Å
Cell c
5.2295
Å
α angle
79.37
°
β angle
79.37
°
γ angle
71.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Ga3H2
Nb
8.00 · 44.4%
Ga
6.00 · 33.3%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.2483
eV/atom
Corrected total energy
-116.1624
eV
Raw total energy
-116.1624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
7.9614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1823_spg15

Decomposition

Nb5Ga13 Nb5Ga3H NbH2

Computed at

2024-02-23 20:12:31

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: agm006359735).

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 agm006359735
data_agm006359735
_cell_length_a     7.23771
_cell_length_b     7.23771
_cell_length_c     5.22946
_cell_angle_alpha  79.37487
_cell_angle_beta   79.37487
_cell_angle_gamma  71.30283
_cell_volume       252.71706
_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 0.63878 0.13903 0.06547 1.00000
  Nb2 Nb 0.86097 0.36122 0.43453 1.00000
  Nb3 Nb 0.36122 0.86097 0.93453 1.00000
  Nb4 Nb 0.13903 0.63878 0.56547 1.00000
  Nb5 Nb 0.59788 0.78967 0.40839 1.00000
  Nb6 Nb 0.21033 0.40212 0.09161 1.00000
  Nb7 Nb 0.40212 0.21033 0.59161 1.00000
  Nb8 Nb 0.78967 0.59788 0.90839 1.00000
  Ga1 Ga 0.81071 0.99538 0.56422 1.00000
  Ga2 Ga 0.00462 0.18929 0.93578 1.00000
  Ga3 Ga 0.18929 0.00462 0.43578 1.00000
  Ga4 Ga 0.99538 0.81071 0.06422 1.00000
  Ga5 Ga 0.49916 0.50084 0.25000 1.00000
  Ga6 Ga 0.50084 0.49916 0.75000 1.00000
  H1 H 0.60997 0.86718 0.03362 1.00000
  H2 H 0.13282 0.39003 0.46638 1.00000
  H3 H 0.39003 0.13282 0.96638 1.00000
  H4 H 0.86718 0.60997 0.53362 1.00000
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