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NaMoH6

Alexandria ALEX

Alex-ID: agm079267698 · Space group: Pm (#6)

Basic Information

Formula
NaMoH6
Alex-ID
agm079267698
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
63.36
ų
Cell a
3.0368
Å
Cell b
5.0674
Å
Cell c
5.9763
Å
α angle
70.01
°
β angle
59.52
°
γ angle
53.18
°

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
0.1096
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-31.8560
eV
Raw total energy
-31.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
1.4068
Total magnetisation
0.9155
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

NaH9 MoH Na3MoH8

Computed at

2025-06-26 02:44:01

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: agm079267698).

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 agm079267698
data_agm079267698
_cell_length_a     3.03684
_cell_length_b     5.06745
_cell_length_c     5.97627
_cell_angle_alpha  70.00985
_cell_angle_beta   59.52054
_cell_angle_gamma  53.18311
_cell_volume       63.35618
_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 0.52098 0.14263 0.11683 1.00000
  Mo1 Mo 0.93430 0.71186 0.63511 1.00000
  H1 H 0.60711 0.69995 0.97454 1.00000
  H2 H 0.54840 0.47569 0.75746 1.00000
  H3 H 0.74539 0.62060 0.41512 1.00000
  H4 H 0.43201 0.10157 0.74786 1.00000
  H5 H 0.81857 0.04878 0.41360 1.00000
  H6 H 0.14324 0.94892 0.68949 1.00000
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