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Na2NbGaH8

Alexandria ALEX

Alex-ID: agm007259902 · Space group: C2 (#5)

Basic Information

Formula
Na2NbGaH8
Alex-ID
agm007259902
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
155.04
ų
Cell a
5.4056
Å
Cell b
5.7032
Å
Cell c
5.7052
Å
α angle
64.80
°
β angle
78.95
°
γ angle
79.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NbGaH8
Na
2.00 · 16.7%
Nb
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.0916
eV/atom
Corrected total energy
-42.7544
eV
Raw total energy
-42.7544
eV

Electronic Structure

Indirect band gap
0.4422
eV
Direct band gap
0.5193
eV
DOS at Fermi level
-0.1103
Total magnetisation
2.0049
μB

Additional Information

Prototype ID

ABC2D8_1964_spg5

Decomposition

NaH NaNbH6 NaGaH4 NbH2

Computed at

2024-02-08 22:41:15

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: agm007259902).

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 agm007259902
data_agm007259902
_cell_length_a     5.40560
_cell_length_b     5.70321
_cell_length_c     5.70518
_cell_angle_alpha  64.79787
_cell_angle_beta   78.94773
_cell_angle_gamma  79.08989
_cell_volume       155.04071
_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
  Na1 Na 0.38417 0.35417 0.33993 1.00000
  Na2 Na 0.69958 0.66116 0.64520 1.00000
  Nb1 Nb 0.54174 0.02555 0.97459 1.00000
  Ga1 Ga 0.04168 0.96967 0.03021 1.00000
  H1 H 0.86847 0.96293 0.78754 1.00000
  H2 H 0.21528 0.21188 0.03789 1.00000
  H3 H 0.76723 0.21110 0.03770 1.00000
  H4 H 0.04114 0.70047 0.29852 1.00000
  H5 H 0.60253 0.67167 0.06195 1.00000
  H6 H 0.31666 0.96291 0.78862 1.00000
  H7 H 0.47965 0.93711 0.32876 1.00000
  H8 H 0.54186 0.33132 0.66911 1.00000
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