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NaMoH6

Alexandria ALEX

Alex-ID: agm079232109 · Space group: Pm (#6)

Basic Information

Formula
NaMoH6
Alex-ID
agm079232109
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
79.84
ų
Cell a
2.9667
Å
Cell b
4.9798
Å
Cell c
5.7491
Å
α angle
70.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMoH6
Na
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-31.8956
eV
Raw total energy
-31.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
1.6671
Total magnetisation
0.1090
μB

Additional Information

Prototype ID

ABC6_265_spg2

Decomposition

NaH9 MoH Na3MoH8

Computed at

2025-06-26 22:01:38

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: agm079232109).

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 agm079232109
data_agm079232109
_cell_length_a     2.96672
_cell_length_b     4.97981
_cell_length_c     5.74910
_cell_angle_alpha  70.05282
_cell_angle_beta   89.99944
_cell_angle_gamma  89.99909
_cell_volume       79.84006
_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 0.90631 0.73235 0.66275 1.00000
  Mo1 Mo 0.40626 0.38595 0.27986 1.00000
  H1 H 0.90623 0.61179 0.25907 1.00000
  H2 H 0.40625 0.08829 0.55382 1.00000
  H3 H 0.40625 0.58927 0.95597 1.00000
  H4 H 0.90625 0.18344 0.21870 1.00000
  H5 H 0.40621 0.73153 0.25889 1.00000
  H6 H 0.40623 0.42738 0.56093 1.00000
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