Navigation

HEAS Data Platform · Materials Science Database

NaLiH2

Alexandria ALEX

Alex-ID: agm071242705 · Space group: P4_332 (#212)

Basic Information

Formula
NaLiH2
Alex-ID
agm071242705
Elements
3
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
543.13
ų
Cell a
8.1590
Å
Cell b
8.1590
Å
Cell c
8.1590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiH2
Na
4.00 · 25.0%
Li
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
1.2018
eV/atom
Formation energy
0.8306
eV/atom
Corrected total energy
-25.5595
eV
Raw total energy
-25.5595
eV

Electronic Structure

Indirect band gap
0.7946
eV
Direct band gap
0.9886
eV
DOS at Fermi level
-0.1604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11062_spg212

Decomposition

LiH NaH

Computed at

2024-10-21 18:45:02.247489

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: agm071242705).

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 agm071242705
data_agm071242705
_cell_length_a     8.15898
_cell_length_b     8.15898
_cell_length_c     8.15898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.13385
_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 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.87500 0.37500 0.12500 1.00000
  Na3 Na 0.37500 0.12500 0.87500 1.00000
  Na4 Na 0.12500 0.87500 0.37500 1.00000
  Li1 Li 0.12500 0.12500 0.12500 1.00000
  Li2 Li 0.37500 0.87500 0.62500 1.00000
  Li3 Li 0.87500 0.62500 0.37500 1.00000
  Li4 Li 0.62500 0.37500 0.87500 1.00000
  H1 H 0.48915 0.48915 0.48915 1.00000
  H2 H 0.01085 0.51085 0.98915 1.00000
  H3 H 0.51085 0.98915 0.01085 1.00000
  H4 H 0.98915 0.01085 0.51085 1.00000
  H5 H 0.73915 0.23915 0.26085 1.00000
  H6 H 0.76085 0.76085 0.76085 1.00000
  H7 H 0.23915 0.26085 0.73915 1.00000
  H8 H 0.26085 0.73915 0.23915 1.00000
Get direct link