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MoH4Pd

Alexandria ALEX

Alex-ID: agm007362209 · Space group: P2/m (#10)

Basic Information

Formula
MoH4Pd
Alex-ID
agm007362209
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
90.52
ų
Cell a
2.9987
Å
Cell b
5.5002
Å
Cell c
5.5732
Å
α angle
79.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH4Pd
Mo
2.00 · 16.7%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
0.1033
eV/atom
Corrected total energy
-56.7265
eV
Raw total energy
-56.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
5.2222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_200_spg1

Decomposition

H4Pd MoH HPd

Computed at

2024-02-08 17:50:52

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: agm007362209).

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 agm007362209
data_agm007362209
_cell_length_a     2.99869
_cell_length_b     5.50015
_cell_length_c     5.57323
_cell_angle_alpha  79.98382
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.51946
_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
  Mo1 Mo 0.50000 0.27213 0.28781 1.00000
  Mo2 Mo 0.50000 0.72787 0.71219 1.00000
  H1 H 0.00000 0.82251 0.51779 1.00000
  H2 H 0.00000 0.14598 0.12883 1.00000
  H3 H 0.00000 0.85402 0.87117 1.00000
  H4 H 0.00000 0.17749 0.48221 1.00000
  H5 H 0.00000 0.53013 0.76517 1.00000
  H6 H 0.00000 0.46987 0.23483 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.79812 0.20743 1.00000
  Pd2 Pd 0.00000 0.20188 0.79257 1.00000
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