Navigation

HEAS Data Platform · Materials Science Database

MnH8Pd5

Alexandria ALEX

Alex-ID: agm006545839 · Space group: P2/m (#10)

Basic Information

Formula
MnH8Pd5
Alex-ID
agm006545839
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
119.22
ų
Cell a
2.9606
Å
Cell b
5.4083
Å
Cell c
8.0187
Å
α angle
92.26
°
β angle
111.66
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH8Pd5
Mn
1.00 · 7.1%
H
8.00 · 57.1%
Pd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.1238
eV/atom
Corrected total energy
-62.7852
eV
Raw total energy
-62.7852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
3.0939
Total magnetisation
3.2195
μB

Additional Information

Prototype ID

AB5C8_441_spg10

Decomposition

MnHPd3 H4Pd HPd

Computed at

2024-02-29 19:14:32.359755

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: agm006545839).

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 agm006545839
data_agm006545839
_cell_length_a     2.96056
_cell_length_b     5.40832
_cell_length_c     8.01873
_cell_angle_alpha  92.26150
_cell_angle_beta   111.66334
_cell_angle_gamma  89.96773
_cell_volume       119.21841
_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 0.49999 0.49996 0.99996 1.00000
  H1 H 0.08654 0.83126 0.58533 1.00000
  H2 H 0.91336 0.16878 0.41468 1.00000
  H3 H 0.77209 0.52395 0.27343 1.00000
  H4 H 0.22782 0.47608 0.72657 1.00000
  H5 H 0.08284 0.33573 0.08246 1.00000
  H6 H 0.91721 0.66425 0.91755 1.00000
  H7 H 0.39716 0.14746 0.89725 1.00000
  H8 H 0.60298 0.85251 0.10275 1.00000
  Pd1 Pd 0.16243 0.15958 0.66147 1.00000
  Pd2 Pd 0.83760 0.84044 0.33854 1.00000
  Pd3 Pd 0.66981 0.65520 0.66859 1.00000
  Pd4 Pd 0.33011 0.34483 0.33141 1.00000
  Pd5 Pd 0.00006 0.99998 0.00000 1.00000
Get direct link