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HEAS Data Platform · Materials Science Database

KLi2MgH5

Alexandria ALEX

Alex-ID: agm007142222 · Space group: Immm (#71)

Basic Information

Formula
KLi2MgH5
Alex-ID
agm007142222
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
104.14
ų
Cell a
5.9188
Å
Cell b
5.9188
Å
Cell c
5.9188
Å
α angle
141.90
°
β angle
124.10
°
γ angle
69.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2MgH5
K
1.00 · 11.1%
Li
2.00 · 22.2%
Mg
1.00 · 11.1%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-25.5522
eV
Raw total energy
-25.5522
eV

Electronic Structure

Indirect band gap
2.6171
eV
Direct band gap
3.0941
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_721_spg71

Decomposition

K4Mg3H10 LiH MgH2

Computed at

2024-01-27 18:08:41.249950

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: agm007142222).

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 agm007142222
data_agm007142222
_cell_length_a     5.91879
_cell_length_b     5.91879
_cell_length_c     5.91879
_cell_angle_alpha  141.90361
_cell_angle_beta   124.10145
_cell_angle_gamma  69.65734
_cell_volume       104.13969
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Li1 Li 0.22102 0.22102 0.00000 1.00000
  Li2 Li 0.77898 0.77898 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.90748 0.64615 0.26133 1.00000
  H2 H 0.09252 0.35385 0.73867 1.00000
  H3 H 0.61518 0.35385 0.26133 1.00000
  H4 H 0.38482 0.64615 0.73867 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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