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MnH5IrPd2

Alexandria ALEX

Alex-ID: agm006875366 · Space group: Cm (#8)

Basic Information

Formula
MnH5IrPd2
Alex-ID
agm006875366
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.33
ų
Cell a
5.9111
Å
Cell b
5.9111
Å
Cell c
3.0245
Å
α angle
75.86
°
β angle
75.86
°
γ angle
50.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH5IrPd2
Mn
1.00 · 11.1%
H
5.00 · 55.6%
Ir
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.0302
eV/atom
Corrected total energy
-44.8868
eV
Raw total energy
-44.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
1.4115
Total magnetisation
4.5213
μB

Additional Information

Prototype ID

ABC2D5_120_spg8

Decomposition

MnHPd3 H4Pd Mn3Ir5 Mn5Ir3

Computed at

2024-03-15 19:17:57.559932

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: agm006875366).

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 agm006875366
data_agm006875366
_cell_length_a     5.91111
_cell_length_b     5.91111
_cell_length_c     3.02452
_cell_angle_alpha  75.86235
_cell_angle_beta   75.86235
_cell_angle_gamma  50.32777
_cell_volume       78.32525
_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 0.50490 0.50490 0.03424 1.00000
  H1 H 0.62220 0.18074 0.60545 1.00000
  H2 H 0.36536 0.90564 0.27516 1.00000
  H3 H 0.90564 0.36536 0.27516 1.00000
  H4 H 0.18074 0.62220 0.60545 1.00000
  H5 H 0.92258 0.92258 0.07381 1.00000
  Ir1 Ir 0.00745 0.00745 0.48779 1.00000
  Pd1 Pd 0.73445 0.73445 0.34768 1.00000
  Pd2 Pd 0.26490 0.26490 0.79601 1.00000
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