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Mn2H4Ir

Alexandria ALEX

Alex-ID: agm006563508 · Space group: R32 (#155)

Basic Information

Formula
Mn2H4Ir
Alex-ID
agm006563508
Elements
3
Sites
14
Space group
R32 (#155)
Crystal system
trigonal
Volume
101.37
ų
Cell a
4.9216
Å
Cell b
4.9216
Å
Cell c
5.5937
Å
α angle
63.89
°
β angle
63.89
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H4Ir
Mn
4.00 · 28.6%
H
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-79.8618
eV
Raw total energy
-79.8618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
4.2639
Total magnetisation
11.9504
μB

Additional Information

Prototype ID

AB2C4_1628_spg1

Decomposition

MnH2 Mn3Ir5 H2

Computed at

2024-02-27 17:23:22.883694

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: agm006563508).

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 agm006563508
data_agm006563508
_cell_length_a     4.92161
_cell_length_b     4.92161
_cell_length_c     5.59373
_cell_angle_alpha  63.89127
_cell_angle_beta   63.89127
_cell_angle_gamma  60.37142
_cell_volume       101.37075
_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 0.46515 0.53485 0.00000 1.00000
  Mn2 Mn 0.62726 0.37274 0.50000 1.00000
  Mn3 Mn 0.12183 0.22562 0.99905 1.00000
  Mn4 Mn 0.77438 0.87817 0.00095 1.00000
  H1 H 0.97588 0.52606 0.23784 1.00000
  H2 H 0.47394 0.02412 0.76216 1.00000
  H3 H 0.84538 0.59941 0.83408 1.00000
  H4 H 0.38696 0.71700 0.25043 1.00000
  H5 H 0.77562 0.12938 0.24550 1.00000
  H6 H 0.40059 0.15462 0.16592 1.00000
  H7 H 0.87062 0.22438 0.75450 1.00000
  H8 H 0.28300 0.61304 0.74957 1.00000
  Ir1 Ir 0.27569 0.02577 0.54928 1.00000
  Ir2 Ir 0.97423 0.72431 0.45072 1.00000
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