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Mg2H6PdRh

Alexandria ALEX

Alex-ID: agm007447131 · Space group: P-1 (#2)

Basic Information

Formula
Mg2H6PdRh
Alex-ID
agm007447131
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.36
ų
Cell a
5.0061
Å
Cell b
5.0034
Å
Cell c
4.7905
Å
α angle
101.79
°
β angle
97.76
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H6PdRh
Mg
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.2552
eV/atom
Corrected total energy
-37.7240
eV
Raw total energy
-37.7240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1322_spg8

Decomposition

Mg2H5Rh2 Mg(HPd)2 Mg2H7Rh MgH2Pd3

Computed at

2024-04-22 08:28:18.740541

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: agm007447131).

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 agm007447131
data_agm007447131
_cell_length_a     5.00610
_cell_length_b     5.00340
_cell_length_c     4.79046
_cell_angle_alpha  101.79045
_cell_angle_beta   97.76157
_cell_angle_gamma  120.25191
_cell_volume       97.36037
_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 0.34271 0.67876 0.02792 1.00000
  Mg2 Mg 0.65729 0.32124 0.97208 1.00000
  H1 H 0.20458 0.21176 0.77227 1.00000
  H2 H 0.36087 0.09515 0.26169 1.00000
  H3 H 0.79542 0.78824 0.22773 1.00000
  H4 H 0.09062 0.35946 0.27416 1.00000
  H5 H 0.63913 0.90485 0.73831 1.00000
  H6 H 0.90938 0.64054 0.72584 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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