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Li2MgFeH6

Alexandria ALEX

Alex-ID: agm007448156 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2MgFeH6
Alex-ID
agm007448156
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.97
ų
Cell a
4.3207
Å
Cell b
4.3207
Å
Cell c
5.0655
Å
α angle
64.58
°
β angle
64.58
°
γ angle
82.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgFeH6
Li
2.00 · 20.0%
Mg
1.00 · 10.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.2700
eV/atom
Corrected total energy
-36.0233
eV
Raw total energy
-36.0233
eV

Electronic Structure

Indirect band gap
0.7184
eV
Direct band gap
0.7388
eV
DOS at Fermi level
-0.1410
Total magnetisation
-0.0534
μB

Additional Information

Prototype ID

ABC2D6_465_spg2

Decomposition

Li4FeH6 Mg2FeH6

Computed at

2024-05-04 03:17:20.660670

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: agm007448156).

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 agm007448156
data_agm007448156
_cell_length_a     4.32074
_cell_length_b     4.32074
_cell_length_c     5.06548
_cell_angle_alpha  64.58448
_cell_angle_beta   64.58448
_cell_angle_gamma  82.61159
_cell_volume       76.96843
_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 0.77320 0.22680 0.00000 1.00000
  Li2 Li 0.22680 0.77320 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.03838 0.64562 0.76006 1.00000
  H2 H 0.15581 0.15581 0.64993 1.00000
  H3 H 0.96162 0.35438 0.23994 1.00000
  H4 H 0.35438 0.96162 0.23994 1.00000
  H5 H 0.84419 0.84419 0.35007 1.00000
  H6 H 0.64562 0.03838 0.76006 1.00000
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