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MnH5Pd

Alexandria ALEX

Alex-ID: agm007354470 · Space group: C2/c (#15)

Basic Information

Formula
MnH5Pd
Alex-ID
agm007354470
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
88.31
ų
Cell a
6.5657
Å
Cell b
6.5657
Å
Cell c
4.1565
Å
α angle
89.32
°
β angle
89.32
°
γ angle
150.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH5Pd
Mn
2.00 · 14.3%
H
10.00 · 71.4%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-59.9456
eV
Raw total energy
-59.9456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.1594
Total magnetisation
4.2515
μB

Additional Information

Prototype ID

ABC5_595_spg2

Decomposition

MnH2 MnHPd3 H4Pd

Computed at

2024-02-09 11:23:12

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: agm007354470).

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 agm007354470
data_agm007354470
_cell_length_a     6.56570
_cell_length_b     6.56570
_cell_length_c     4.15648
_cell_angle_alpha  89.32379
_cell_angle_beta   89.32379
_cell_angle_gamma  150.43495
_cell_volume       88.31441
_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 0.07527 0.92473 0.75000 1.00000
  Mn2 Mn 0.92473 0.07527 0.25000 1.00000
  H1 H 0.73229 0.79502 0.59462 1.00000
  H2 H 0.20925 0.83633 0.51188 1.00000
  H3 H 0.38678 0.61322 0.25000 1.00000
  H4 H 0.16367 0.79075 0.98812 1.00000
  H5 H 0.79502 0.73229 0.09462 1.00000
  H6 H 0.20498 0.26771 0.90538 1.00000
  H7 H 0.83633 0.20925 0.01188 1.00000
  H8 H 0.61322 0.38678 0.75000 1.00000
  H9 H 0.79075 0.16367 0.48812 1.00000
  H10 H 0.26771 0.20498 0.40538 1.00000
  Pd1 Pd 0.32950 0.67050 0.75000 1.00000
  Pd2 Pd 0.67050 0.32950 0.25000 1.00000
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