Navigation

HEAS Data Platform · Materials Science Database

Mg2H6PdPt

Alexandria ALEX

Alex-ID: agm007188231 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H6PdPt
Alex-ID
agm007188231
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.81
ų
Cell a
5.1347
Å
Cell b
4.9813
Å
Cell c
5.1994
Å
α angle
117.01
°
β angle
124.49
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H6PdPt
Mg
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.2296
eV/atom
Corrected total energy
-36.2048
eV
Raw total energy
-36.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0821
eV
DOS at Fermi level
1.0863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

MgH6Pt MgPd

Computed at

2024-03-15 22:03:03.133280

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: agm007188231).

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 agm007188231
data_agm007188231
_cell_length_a     5.13475
_cell_length_b     4.98130
_cell_length_c     5.19945
_cell_angle_alpha  117.00632
_cell_angle_beta   124.48805
_cell_angle_gamma  89.61555
_cell_volume       91.81005
_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
  Mg1 Mg 0.24124 0.75459 0.49132 1.00000
  Mg2 Mg 0.75876 0.24541 0.50868 1.00000
  H1 H 0.81716 0.32362 0.04381 1.00000
  H2 H 0.76986 0.81206 0.49678 1.00000
  H3 H 0.18284 0.67638 0.95619 1.00000
  H4 H 0.34009 0.25167 0.08712 1.00000
  H5 H 0.23014 0.18794 0.50322 1.00000
  H6 H 0.65991 0.74833 0.91288 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
Get direct link