Navigation

HEAS Data Platform · Materials Science Database

MgMn2FeH

Alexandria ALEX

Alex-ID: agm007272000 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MgMn2FeH
Alex-ID
agm007272000
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.36
ų
Cell a
5.3021
Å
Cell b
5.3021
Å
Cell c
6.8841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2FeH
Mg
2.00 · 20.0%
Mn
4.00 · 40.0%
Fe
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3177
eV/atom
Formation energy
0.2023
eV/atom
Corrected total energy
-61.2494
eV
Raw total energy
-61.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.9261
Total magnetisation
9.2645
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Mg2FeH6 Mg Fe Mn

Computed at

2024-07-09 23:09:33.615298

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: agm007272000).

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 agm007272000
data_agm007272000
_cell_length_a     5.30208
_cell_length_b     5.30208
_cell_length_c     6.88413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.54370
_cell_volume       120.35786
_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 0.54750 0.45250 0.75000 1.00000
  Mg2 Mg 0.45250 0.54750 0.25000 1.00000
  Mn1 Mn 0.83824 0.16176 0.94540 1.00000
  Mn2 Mn 0.16176 0.83824 0.05460 1.00000
  Mn3 Mn 0.83824 0.16176 0.55460 1.00000
  Mn4 Mn 0.16176 0.83824 0.44540 1.00000
  Fe1 Fe 0.26769 0.73231 0.75000 1.00000
  Fe2 Fe 0.73231 0.26769 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
Get direct link