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MnH6Pd

Alexandria ALEX

Alex-ID: agm007362097 · Space group: P-1 (#2)

Basic Information

Formula
MnH6Pd
Alex-ID
agm007362097
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
69.30
ų
Cell a
2.6648
Å
Cell b
5.2136
Å
Cell c
5.1624
Å
α angle
104.23
°
β angle
89.89
°
γ angle
94.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH6Pd
Mn
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-32.9638
eV
Raw total energy
-32.9638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.5309
Total magnetisation
1.7939
μB

Additional Information

Prototype ID

ABC6_285_spg10

Decomposition

MnH2 H4Pd

Computed at

2025-06-26 17:16:50

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: agm007362097).

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 agm007362097
data_agm007362097
_cell_length_a     2.66476
_cell_length_b     5.21362
_cell_length_c     5.16238
_cell_angle_alpha  104.23360
_cell_angle_beta   89.88604
_cell_angle_gamma  94.46106
_cell_volume       69.29796
_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 0.00000 0.50000 1.00000
  H1 H 0.95662 0.75686 0.46421 1.00000
  H2 H 0.52282 0.15242 0.22847 1.00000
  H3 H 0.03321 0.18886 0.71422 1.00000
  H4 H 0.47718 0.84758 0.77153 1.00000
  H5 H 0.04338 0.24314 0.53579 1.00000
  H6 H 0.96679 0.81114 0.28578 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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