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Mn2Fe5H2

Alexandria ALEX

Alex-ID: agm005567904 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Fe5H2
Alex-ID
agm005567904
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.67
ų
Cell a
3.9528
Å
Cell b
4.7601
Å
Cell c
5.0130
Å
α angle
87.03
°
β angle
90.00
°
γ angle
114.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Fe5H2
Mn
2.00 · 22.2%
Fe
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-66.3636
eV
Raw total energy
-66.3636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9499
Total magnetisation
14.9808
μB

Additional Information

Prototype ID

A2B2C5_652_spg12

Decomposition

FeH Mn4H3 Fe

Computed at

2023-06-02 19:38:48.493731

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: agm005567904).

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 agm005567904
data_agm005567904
_cell_length_a     3.95279
_cell_length_b     4.76008
_cell_length_c     5.01296
_cell_angle_alpha  87.03252
_cell_angle_beta   90.00000
_cell_angle_gamma  114.53208
_cell_volume       85.66822
_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 0.56601 0.13201 0.71425 1.00000
  Mn2 Mn 0.43399 0.86799 0.28575 1.00000
  Fe1 Fe 0.71222 0.42443 0.16481 1.00000
  Fe2 Fe 0.28778 0.57557 0.83519 1.00000
  Fe3 Fe 0.86442 0.72885 0.55726 1.00000
  Fe4 Fe 0.13558 0.27115 0.44274 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75094 0.50187 0.83483 1.00000
  H2 H 0.24906 0.49813 0.16517 1.00000
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