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NaLi(ZnH2)2

Alexandria ALEX

Alex-ID: agm099257983 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
NaLi(ZnH2)2
Alex-ID
agm099257983
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
90.26
ų
Cell a
5.0125
Å
Cell b
5.0125
Å
Cell c
5.0125
Å
α angle
119.38
°
β angle
118.77
°
γ angle
91.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi(ZnH2)2
Na
1.00 · 12.5%
Li
1.00 · 12.5%
Zn
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-19.7662
eV
Raw total energy
-19.7662
eV

Electronic Structure

Indirect band gap
1.1649
eV
Direct band gap
1.2147
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Na2ZnH4 LiH Zn ZnH2

Computed at

2025-05-26 22:37:38

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: agm099257983).

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 agm099257983
data_agm099257983
_cell_length_a     5.01247
_cell_length_b     5.01247
_cell_length_c     5.01247
_cell_angle_alpha  119.37762
_cell_angle_beta   118.76673
_cell_angle_gamma  91.61549
_cell_volume       90.25806
_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 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.68060 0.68060 0.00000 1.00000
  Zn2 Zn 0.31940 0.31940 0.00000 1.00000
  H1 H 0.41823 0.03114 0.07330 1.00000
  H2 H 0.04216 0.96886 0.38709 1.00000
  H3 H 0.95784 0.34493 0.92670 1.00000
  H4 H 0.58177 0.65507 0.61291 1.00000
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