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MnH5IrRu

Alexandria ALEX

Alex-ID: agm006802145 · Space group: C2/c (#15)

Basic Information

Formula
MnH5IrRu
Alex-ID
agm006802145
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
125.86
ų
Cell a
4.6686
Å
Cell b
4.6686
Å
Cell c
6.1103
Å
α angle
81.90
°
β angle
81.90
°
γ angle
103.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH5IrRu
Mn
2.00 · 12.5%
H
10.00 · 62.5%
Ir
2.00 · 12.5%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
0.0984
eV/atom
Corrected total energy
-85.4356
eV
Raw total energy
-85.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.5821
Total magnetisation
7.2372
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Mn(H4Ru)2 H8Ru3 Mn3Ir5 H2

Computed at

2024-03-05 12:30:46.875575

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: agm006802145).

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 agm006802145
data_agm006802145
_cell_length_a     4.66861
_cell_length_b     4.66861
_cell_length_c     6.11030
_cell_angle_alpha  81.89945
_cell_angle_beta   81.89945
_cell_angle_gamma  103.89111
_cell_volume       125.86120
_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 0.54013 0.45987 0.25000 1.00000
  Mn2 Mn 0.45987 0.54013 0.75000 1.00000
  H1 H 0.21813 0.78187 0.25000 1.00000
  H2 H 0.78187 0.21813 0.75000 1.00000
  H3 H 0.73001 0.71422 0.44851 1.00000
  H4 H 0.26999 0.28578 0.55149 1.00000
  H5 H 0.28578 0.26999 0.05149 1.00000
  H6 H 0.71422 0.73001 0.94851 1.00000
  H7 H 0.80238 0.26846 0.07059 1.00000
  H8 H 0.19762 0.73154 0.92941 1.00000
  H9 H 0.73154 0.19762 0.42941 1.00000
  H10 H 0.26846 0.80238 0.57059 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.95829 0.04171 0.25000 1.00000
  Ru2 Ru 0.04171 0.95829 0.75000 1.00000
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