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Mn3FeH2

Alexandria ALEX

Alex-ID: agm005857166 · Space group: C2/m (#12)

Basic Information

Formula
Mn3FeH2
Alex-ID
agm005857166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.76
ų
Cell a
2.5910
Å
Cell b
5.9482
Å
Cell c
6.8935
Å
α angle
85.42
°
β angle
79.17
°
γ angle
77.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3FeH2
Mn
6.00 · 50.0%
Fe
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-84.5977
eV
Raw total energy
-84.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.8769
Total magnetisation
6.9159
μB

Additional Information

Prototype ID

AB2C3_1223_spg12

Decomposition

Mn2H Mn4H3 Fe

Computed at

2023-07-09 22:21:37.744900

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: agm005857166).

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 agm005857166
data_agm005857166
_cell_length_a     2.59098
_cell_length_b     5.94821
_cell_length_c     6.89347
_cell_angle_alpha  85.41652
_cell_angle_beta   79.16800
_cell_angle_gamma  77.42047
_cell_volume       101.75786
_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
  Mn1 Mn 0.06686 0.05668 0.80961 1.00000
  Mn2 Mn 0.93314 0.94332 0.19039 1.00000
  Mn3 Mn 0.67453 0.71192 0.93902 1.00000
  Mn4 Mn 0.32547 0.28808 0.06098 1.00000
  Mn5 Mn 0.79326 0.84558 0.56790 1.00000
  Mn6 Mn 0.20674 0.15442 0.43210 1.00000
  Fe1 Fe 0.43535 0.43088 0.69842 1.00000
  Fe2 Fe 0.56465 0.56912 0.30158 1.00000
  H1 H 0.86384 0.39285 0.87948 1.00000
  H2 H 0.13616 0.60715 0.12052 1.00000
  H3 H 0.59946 0.33806 0.46303 1.00000
  H4 H 0.40054 0.66194 0.53697 1.00000
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