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NbAl2GaH8

Alexandria ALEX

Alex-ID: agm007486474 · Space group: Cm (#8)

Basic Information

Formula
NbAl2GaH8
Alex-ID
agm007486474
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.49
ų
Cell a
4.6535
Å
Cell b
6.4616
Å
Cell c
4.9191
Å
α angle
112.40
°
β angle
118.21
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAl2GaH8
Nb
1.00 · 8.3%
Al
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.0142
eV/atom
Corrected total energy
-46.6784
eV
Raw total energy
-46.6784
eV

Electronic Structure

Indirect band gap
0.0551
eV
Direct band gap
0.6504
eV
DOS at Fermi level
0.4002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

AlH9 NbGa3 NbH2 AlH3

Computed at

2024-02-07 16:01:38

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: agm007486474).

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 agm007486474
data_agm007486474
_cell_length_a     4.65346
_cell_length_b     6.46161
_cell_length_c     4.91912
_cell_angle_alpha  112.39785
_cell_angle_beta   118.21453
_cell_angle_gamma  90.06031
_cell_volume       117.48699
_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 0.50818 0.49952 0.01633 1.00000
  Al1 Al 0.80916 0.41786 0.61852 1.00000
  Al2 Al 0.20632 0.58210 0.41263 1.00000
  Ga1 Ga 0.91549 0.98912 0.83044 1.00000
  H1 H 0.64522 0.66075 0.82200 1.00000
  H2 H 0.84169 0.34386 0.21644 1.00000
  H3 H 0.37405 0.34386 0.21633 1.00000
  H4 H 0.56228 0.24602 0.67031 1.00000
  H5 H 0.44376 0.75513 0.35251 1.00000
  H6 H 0.10743 0.24605 0.67016 1.00000
  H7 H 0.90915 0.75509 0.35258 1.00000
  H8 H 0.17728 0.66064 0.82175 1.00000
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