Navigation

HEAS Data Platform · Materials Science Database

LiMg(FeH4)2

Alexandria ALEX

Alex-ID: agm007744549 · Space group: R-3 (#148)

Basic Information

Formula
LiMg(FeH4)2
Alex-ID
agm007744549
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
84.85
ų
Cell a
5.3579
Å
Cell b
5.3579
Å
Cell c
5.3579
Å
α angle
50.68
°
β angle
50.68
°
γ angle
50.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg(FeH4)2
Li
1.00 · 8.3%
Mg
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-47.6995
eV
Raw total energy
-47.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1301
eV
DOS at Fermi level
4.1711
Total magnetisation
2.7587
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Li4FeH6 Mg2FeH6 LiH9 FeH

Computed at

2024-10-14 15:15:37.414920

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: agm007744549).

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 agm007744549
data_agm007744549
_cell_length_a     5.35787
_cell_length_b     5.35787
_cell_length_c     5.35787
_cell_angle_alpha  50.68142
_cell_angle_beta   50.68142
_cell_angle_gamma  50.68142
_cell_volume       84.84863
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.69043 0.69043 0.69043 1.00000
  Fe2 Fe 0.30957 0.30957 0.30957 1.00000
  H1 H 0.80299 0.80299 0.80299 1.00000
  H2 H 0.66426 0.09193 0.41083 1.00000
  H3 H 0.19701 0.19701 0.19701 1.00000
  H4 H 0.41083 0.66426 0.09193 1.00000
  H5 H 0.58917 0.33574 0.90807 1.00000
  H6 H 0.09193 0.41083 0.66426 1.00000
  H7 H 0.90807 0.58917 0.33574 1.00000
  H8 H 0.33574 0.90807 0.58917 1.00000
Get direct link