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NaLi6MoH12

Alexandria ALEX

Alex-ID: agm080979377 · Space group: P1 (#1)

Basic Information

Formula
NaLi6MoH12
Alex-ID
agm080979377
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.25
ų
Cell a
5.2273
Å
Cell b
5.4283
Å
Cell c
6.2186
Å
α angle
95.43
°
β angle
86.85
°
γ angle
87.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi6MoH12
Na
1.00 · 5.0%
Li
6.00 · 30.0%
Mo
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.3340
eV/atom
Corrected total energy
-69.1897
eV
Raw total energy
-69.1897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D12_13_spg1

Decomposition

Li4MoH8 NaH7 Na3MoH8 LiH

Computed at

2025-02-26 10:36:14

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: agm080979377).

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 agm080979377
data_agm080979377
_cell_length_a     5.22733
_cell_length_b     5.42833
_cell_length_c     6.21861
_cell_angle_alpha  95.42519
_cell_angle_beta   86.84821
_cell_angle_gamma  87.90728
_cell_volume       175.24682
_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 0.60812 0.83710 0.61270 1.00000
  Li1 Li 0.16663 0.60786 0.20012 1.00000
  Li2 Li 0.55661 0.36482 0.90852 1.00000
  Li3 Li 0.56974 0.87928 0.12070 1.00000
  Li4 Li 0.20075 0.17136 0.43319 1.00000
  Li5 Li 0.71662 0.33455 0.31777 1.00000
  Li6 Li 0.06848 0.54033 0.72605 1.00000
  Mo1 Mo 0.05841 0.06219 0.92073 1.00000
  H1 H 0.52176 0.56043 0.17851 1.00000
  H2 H 0.00579 0.37526 0.01710 1.00000
  H3 H 0.28564 0.80301 0.91401 1.00000
  H4 H 0.27436 0.23577 0.75323 1.00000
  H5 H 0.02643 0.96706 0.19019 1.00000
  H6 H 0.53014 0.06976 0.37738 1.00000
  H7 H 0.75177 0.13228 0.03111 1.00000
  H8 H 0.10551 0.91188 0.65913 1.00000
  H9 H 0.00334 0.48537 0.43853 1.00000
  H10 H 0.86566 0.79379 0.90010 1.00000
  H11 H 0.31856 0.15898 0.06506 1.00000
  H12 H 0.86570 0.20891 0.73585 1.00000
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