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Li2MgFeH6

Alexandria ALEX

Alex-ID: agm007494849 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Li2MgFeH6
Alex-ID
agm007494849
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
165.68
ų
Cell a
4.7065
Å
Cell b
5.3283
Å
Cell c
6.6066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgFeH6
Li
4.00 · 20.0%
Mg
2.00 · 10.0%
Fe
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-72.3838
eV
Raw total energy
-72.3838
eV

Electronic Structure

Indirect band gap
0.8976
eV
Direct band gap
0.9658
eV
DOS at Fermi level
-0.1524
Total magnetisation
-0.1284
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Li4FeH6 Mg2FeH6

Computed at

2024-10-22 08:39:13.692489

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: agm007494849).

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 agm007494849
data_agm007494849
_cell_length_a     4.70653
_cell_length_b     5.32826
_cell_length_c     6.60665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.67896
_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 0.76699 0.11860 1.00000
  Li2 Li 0.50000 0.26699 0.88140 1.00000
  Li3 Li 0.00000 0.23301 0.11860 1.00000
  Li4 Li 0.50000 0.73301 0.88140 1.00000
  Mg1 Mg 0.50000 0.50000 0.41717 1.00000
  Mg2 Mg 0.00000 0.00000 0.58283 1.00000
  Fe1 Fe 0.00000 0.50000 0.77767 1.00000
  Fe2 Fe 0.50000 0.00000 0.22233 1.00000
  H1 H 0.00000 0.78943 0.81533 1.00000
  H2 H 0.00000 0.21057 0.81533 1.00000
  H3 H 0.50000 0.71057 0.18467 1.00000
  H4 H 0.50000 0.28943 0.18467 1.00000
  H5 H 0.21197 0.50000 0.95917 1.00000
  H6 H 0.78803 0.50000 0.95917 1.00000
  H7 H 0.27294 0.50000 0.64534 1.00000
  H8 H 0.72706 0.50000 0.64534 1.00000
  H9 H 0.77294 0.00000 0.35466 1.00000
  H10 H 0.22706 0.00000 0.35466 1.00000
  H11 H 0.28803 0.00000 0.04083 1.00000
  H12 H 0.71197 0.00000 0.04083 1.00000
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