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MnH5IrOs

Alexandria ALEX

Alex-ID: agm006802446 · Space group: C2/c (#15)

Basic Information

Formula
MnH5IrOs
Alex-ID
agm006802446
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
125.22
ų
Cell a
4.9019
Å
Cell b
4.9019
Å
Cell c
6.8119
Å
α angle
71.00
°
β angle
71.00
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH5IrOs
Mn
2.00 · 12.5%
H
10.00 · 62.5%
Ir
2.00 · 12.5%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
0.1689
eV/atom
Corrected total energy
-88.2154
eV
Raw total energy
-88.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.1174
Total magnetisation
8.4040
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

MnH2 Mn3Ir5 Os H2

Computed at

2024-03-05 12:37:07.458125

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: agm006802446).

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 agm006802446
data_agm006802446
_cell_length_a     4.90186
_cell_length_b     4.90186
_cell_length_c     6.81189
_cell_angle_alpha  70.99625
_cell_angle_beta   70.99625
_cell_angle_gamma  110.88311
_cell_volume       125.21814
_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 0.72483 0.27517 0.25000 1.00000
  Mn2 Mn 0.27517 0.72483 0.75000 1.00000
  H1 H 0.05154 0.94846 0.25000 1.00000
  H2 H 0.94846 0.05154 0.75000 1.00000
  H3 H 0.46111 0.78278 0.42061 1.00000
  H4 H 0.53889 0.21722 0.57939 1.00000
  H5 H 0.21722 0.53889 0.07939 1.00000
  H6 H 0.78278 0.46111 0.92061 1.00000
  H7 H 0.61472 0.66582 0.08886 1.00000
  H8 H 0.38528 0.33418 0.91114 1.00000
  H9 H 0.33418 0.38528 0.41114 1.00000
  H10 H 0.66582 0.61472 0.58886 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.28665 0.71335 0.25000 1.00000
  Os2 Os 0.71335 0.28665 0.75000 1.00000
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