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MgFeH6

Alexandria ALEX

Alex-ID: agm076074232 · Space group: Imm2 (#44)

Basic Information

Formula
MgFeH6
Alex-ID
agm076074232
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
55.07
ų
Cell a
4.8604
Å
Cell b
4.8604
Å
Cell c
2.9698
Å
α angle
72.24
°
β angle
107.76
°
γ angle
123.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFeH6
Mg
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.0667
eV/atom
Corrected total energy
-30.0296
eV
Raw total energy
-30.0296
eV

Electronic Structure

Indirect band gap
0.4012
eV
Direct band gap
0.4045
eV
DOS at Fermi level
0.0508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1159_spg12

Decomposition

FeH Mg2FeH6 H2

Computed at

2025-06-26 08:52:01

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: agm076074232).

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 agm076074232
data_agm076074232
_cell_length_a     4.86042
_cell_length_b     4.86042
_cell_length_c     2.96980
_cell_angle_alpha  72.24130
_cell_angle_beta   107.75870
_cell_angle_gamma  123.19315
_cell_volume       55.06734
_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
  Mg1 Mg 0.80444 0.19556 0.42755 1.00000
  Fe1 Fe 0.48461 0.51539 0.60970 1.00000
  H1 H 0.28052 0.36374 0.08430 1.00000
  H2 H 0.85218 0.78744 0.65843 1.00000
  H3 H 0.63626 0.71948 0.08430 1.00000
  H4 H 0.21256 0.14782 0.65843 1.00000
  H5 H 0.29200 0.70800 0.41754 1.00000
  H6 H 0.67945 0.32055 0.80295 1.00000
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