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MnFe2H6Os

Alexandria ALEX

Alex-ID: agm007705268 · Space group: C2/c (#15)

Basic Information

Formula
MnFe2H6Os
Alex-ID
agm007705268
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
143.34
ų
Cell a
5.6196
Å
Cell b
5.6196
Å
Cell c
4.6973
Å
α angle
81.90
°
β angle
81.90
°
γ angle
98.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe2H6Os
Mn
2.00 · 10.0%
Fe
4.00 · 20.0%
H
12.00 · 60.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
0.1575
eV/atom
Corrected total energy
-110.3761
eV
Raw total energy
-110.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
7.0340
Total magnetisation
16.4222
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

MnH2 FeH Os H2

Computed at

2024-03-05 16:48:08.279247

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: agm007705268).

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 agm007705268
data_agm007705268
_cell_length_a     5.61964
_cell_length_b     5.61964
_cell_length_c     4.69735
_cell_angle_alpha  81.89699
_cell_angle_beta   81.89699
_cell_angle_gamma  98.30485
_cell_volume       143.33884
_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 0.81197 0.18803 0.25000 1.00000
  Mn2 Mn 0.18803 0.81197 0.75000 1.00000
  Fe1 Fe 0.09254 0.24485 0.69872 1.00000
  Fe2 Fe 0.75515 0.90746 0.80128 1.00000
  Fe3 Fe 0.90746 0.75515 0.30128 1.00000
  Fe4 Fe 0.24485 0.09254 0.19872 1.00000
  H1 H 0.38019 0.87838 0.39783 1.00000
  H2 H 0.12162 0.61981 0.10217 1.00000
  H3 H 0.61981 0.12162 0.60217 1.00000
  H4 H 0.87838 0.38019 0.89783 1.00000
  H5 H 0.12818 0.32753 0.32017 1.00000
  H6 H 0.67247 0.87182 0.17983 1.00000
  H7 H 0.87182 0.67247 0.67983 1.00000
  H8 H 0.32753 0.12818 0.82017 1.00000
  H9 H 0.51649 0.31217 0.13406 1.00000
  H10 H 0.68783 0.48351 0.36594 1.00000
  H11 H 0.48351 0.68783 0.86594 1.00000
  H12 H 0.31217 0.51649 0.63406 1.00000
  Os1 Os 0.39031 0.60969 0.25000 1.00000
  Os2 Os 0.60969 0.39031 0.75000 1.00000
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