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LiMg2ZnH6

Alexandria ALEX

Alex-ID: agm008237293 · Space group: R-3m (#166)

Basic Information

Formula
LiMg2ZnH6
Alex-ID
agm008237293
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.87
ų
Cell a
10.4939
Å
Cell b
10.4939
Å
Cell c
10.4939
Å
α angle
29.36
°
β angle
29.36
°
γ angle
29.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2ZnH6
Li
2.00 · 10.0%
Mg
4.00 · 20.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2808
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-51.4485
eV
Raw total energy
-51.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
3.7137
Total magnetisation
0.1911
μB

Additional Information

Prototype ID

ABC2D6_2416_spg166

Decomposition

MgH6 LiH MgH2 Zn

Computed at

2024-02-08 08:49:48

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: agm008237293).

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 agm008237293
data_agm008237293
_cell_length_a     10.49387
_cell_length_b     10.49387
_cell_length_c     10.49387
_cell_angle_alpha  29.36249
_cell_angle_beta   29.36249
_cell_angle_gamma  29.36249
_cell_volume       245.87262
_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
  Li1 Li 0.41339 0.41339 0.41339 1.00000
  Li2 Li 0.58661 0.58661 0.58661 1.00000
  Mg1 Mg 0.22110 0.22110 0.22110 1.00000
  Mg2 Mg 0.77890 0.77890 0.77890 1.00000
  Mg3 Mg 0.32231 0.32231 0.32231 1.00000
  Mg4 Mg 0.67769 0.67769 0.67769 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.17045 0.60572 0.60572 1.00000
  H2 H 0.60572 0.60572 0.17045 1.00000
  H3 H 0.60572 0.17045 0.60572 1.00000
  H4 H 0.82955 0.39428 0.39428 1.00000
  H5 H 0.39428 0.39428 0.82955 1.00000
  H6 H 0.39428 0.82955 0.39428 1.00000
  H7 H 0.30982 0.79556 0.79556 1.00000
  H8 H 0.79556 0.79556 0.30982 1.00000
  H9 H 0.79556 0.30982 0.79556 1.00000
  H10 H 0.69018 0.20444 0.20444 1.00000
  H11 H 0.20444 0.20444 0.69018 1.00000
  H12 H 0.20444 0.69018 0.20444 1.00000
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