Navigation

HEAS Data Platform · Materials Science Database

NaNbH6

Alexandria ALEX

Alex-ID: agm079774618 · Space group: Pm (#6)

Basic Information

Formula
NaNbH6
Alex-ID
agm079774618
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
79.42
ų
Cell a
3.0238
Å
Cell b
5.4387
Å
Cell c
6.2127
Å
α angle
113.82
°
β angle
118.76
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbH6
Na
1.00 · 12.5%
Nb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-32.6236
eV
Raw total energy
-32.6236
eV

Electronic Structure

Indirect band gap
3.4680
eV
Direct band gap
3.6619
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

NaNbH6

Computed at

2025-06-26 02:41:06

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: agm079774618).

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 agm079774618
data_agm079774618
_cell_length_a     3.02381
_cell_length_b     5.43871
_cell_length_c     6.21268
_cell_angle_alpha  113.81806
_cell_angle_beta   118.75839
_cell_angle_gamma  90.18514
_cell_volume       79.41688
_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 0.61172 0.04775 0.08085 1.00000
  Nb1 Nb 0.76950 0.38679 0.73818 1.00000
  H1 H 0.50855 0.43477 0.97928 1.00000
  H2 H 0.83387 0.09498 0.80353 1.00000
  H3 H 0.08822 0.14693 0.55627 1.00000
  H4 H 0.05311 0.72658 0.02295 1.00000
  H5 H 0.21164 0.57669 0.67873 1.00000
  H6 H 0.42338 0.33550 0.39020 1.00000
Get direct link