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Mn5H8Pd

Alexandria ALEX

Alex-ID: agm007343380 · Space group: P2/m (#10)

Basic Information

Formula
Mn5H8Pd
Alex-ID
agm007343380
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
106.76
ų
Cell a
2.8948
Å
Cell b
5.0648
Å
Cell c
7.4723
Å
α angle
77.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5H8Pd
Mn
5.00 · 35.7%
H
8.00 · 57.1%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-76.8360
eV
Raw total energy
-76.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
7.2523
Total magnetisation
14.6246
μB

Additional Information

Prototype ID

AB5C8_109_spg1

Decomposition

MnH2 MnHPd3 Mn4H3

Computed at

2024-06-24 12:10:46.483144

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: agm007343380).

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 agm007343380
data_agm007343380
_cell_length_a     2.89477
_cell_length_b     5.06484
_cell_length_c     7.47225
_cell_angle_alpha  77.03326
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.76135
_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 0.50000 0.22421 0.83766 1.00000
  Mn2 Mn 0.50000 0.77579 0.16234 1.00000
  Mn3 Mn 0.00000 0.71481 0.83456 1.00000
  Mn4 Mn 0.00000 0.28519 0.16544 1.00000
  Mn5 Mn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.63860 0.08506 1.00000
  H2 H 0.00000 0.36140 0.91494 1.00000
  H3 H 0.50000 0.13515 0.09245 1.00000
  H4 H 0.50000 0.86485 0.90755 1.00000
  H5 H 0.00000 0.21809 0.40069 1.00000
  H6 H 0.00000 0.78191 0.59931 1.00000
  H7 H 0.50000 0.32761 0.60315 1.00000
  H8 H 0.50000 0.67239 0.39685 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
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