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Mn2H2Pd5

Alexandria ALEX

Alex-ID: agm007358650 · Space group: C2/m (#12)

Basic Information

Formula
Mn2H2Pd5
Alex-ID
agm007358650
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.70
ų
Cell a
4.9373
Å
Cell b
4.9373
Å
Cell c
6.4271
Å
α angle
82.40
°
β angle
82.40
°
γ angle
46.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H2Pd5
Mn
2.00 · 22.2%
H
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-52.5718
eV
Raw total energy
-52.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
3.5327
Total magnetisation
8.6800
μB

Additional Information

Prototype ID

A2B2C5_506_spg12

Decomposition

MnH2 MnHPd3 Mn4H3

Computed at

2024-03-05 07:54:22.943395

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: agm007358650).

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 agm007358650
data_agm007358650
_cell_length_a     4.93727
_cell_length_b     4.93727
_cell_length_c     6.42713
_cell_angle_alpha  82.40261
_cell_angle_beta   82.40261
_cell_angle_gamma  46.08845
_cell_volume       111.69684
_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 0.56994 0.56994 0.28449 1.00000
  Mn2 Mn 0.43006 0.43006 0.71551 1.00000
  H1 H 0.80588 0.80588 0.15498 1.00000
  H2 H 0.19412 0.19412 0.84502 1.00000
  Pd1 Pd 0.71774 0.71774 0.85231 1.00000
  Pd2 Pd 0.28226 0.28226 0.14769 1.00000
  Pd3 Pd 0.86373 0.86373 0.43037 1.00000
  Pd4 Pd 0.13627 0.13627 0.56963 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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