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NaLi2H3

Alexandria ALEX

Alex-ID: agm005803758 · Space group: Immm (#71)

Basic Information

Formula
NaLi2H3
Alex-ID
agm005803758
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.50
ų
Cell a
3.9388
Å
Cell b
3.1224
Å
Cell c
10.3568
Å
α angle
107.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2H3
Na
2.00 · 16.7%
Li
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.3703
eV/atom
Corrected total energy
-34.1756
eV
Raw total energy
-34.1756
eV

Electronic Structure

Indirect band gap
2.6176
eV
Direct band gap
3.5482
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1004_spg12

Decomposition

LiH NaH

Computed at

2023-07-09 23:20:48.377037

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: agm005803758).

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 agm005803758
data_agm005803758
_cell_length_a     3.93877
_cell_length_b     3.12243
_cell_length_c     10.35681
_cell_angle_alpha  107.46434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.50216
_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 0.25000 0.00443 0.24999 1.00000
  Na2 Na 0.75000 0.99557 0.75001 1.00000
  Li1 Li 0.25000 0.68765 0.93904 1.00000
  Li2 Li 0.75000 0.31235 0.06096 1.00000
  Li3 Li 0.75000 0.68985 0.43909 1.00000
  Li4 Li 0.25000 0.31015 0.56091 1.00000
  H1 H 0.75000 0.50954 0.25002 1.00000
  H2 H 0.25000 0.49046 0.74998 1.00000
  H3 H 0.75000 0.70268 0.95173 1.00000
  H4 H 0.25000 0.29732 0.04827 1.00000
  H5 H 0.25000 0.70167 0.45165 1.00000
  H6 H 0.75000 0.29833 0.54835 1.00000
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