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Mg2H5PdRh

Alexandria ALEX

Alex-ID: agm006970101 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg2H5PdRh
Alex-ID
agm006970101
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
166.33
ų
Cell a
5.9227
Å
Cell b
5.9227
Å
Cell c
9.4775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5PdRh
Mg
4.00 · 22.2%
H
10.00 · 55.6%
Pd
2.00 · 11.1%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.3092
eV/atom
Corrected total energy
-69.4292
eV
Raw total energy
-69.4292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
1.7887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_236_spg36

Decomposition

Mg(HPd)2 Mg2H7Rh MgPd MgH2Rh

Computed at

2025-05-27 00:09:39

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: agm006970101).

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 agm006970101
data_agm006970101
_cell_length_a     5.92267
_cell_length_b     5.92267
_cell_length_c     9.47747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.98016
_cell_volume       166.32500
_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 0.15966 0.84034 0.31916 1.00000
  Mg2 Mg 0.90876 0.09124 0.17113 1.00000
  Mg3 Mg 0.84034 0.15966 0.81916 1.00000
  Mg4 Mg 0.09124 0.90876 0.67113 1.00000
  H1 H 0.62226 0.37774 0.50346 1.00000
  H2 H 0.30434 0.69566 0.44212 1.00000
  H3 H 0.51687 0.48313 0.24036 1.00000
  H4 H 0.72625 0.27375 0.15781 1.00000
  H5 H 0.07055 0.92945 0.03683 1.00000
  H6 H 0.37774 0.62226 0.00346 1.00000
  H7 H 0.69566 0.30434 0.94212 1.00000
  H8 H 0.48313 0.51687 0.74036 1.00000
  H9 H 0.27375 0.72625 0.65781 1.00000
  H10 H 0.92945 0.07055 0.53683 1.00000
  Pd1 Pd 0.47370 0.52630 0.41190 1.00000
  Pd2 Pd 0.52630 0.47370 0.91190 1.00000
  Rh1 Rh 0.22854 0.77146 0.04343 1.00000
  Rh2 Rh 0.77146 0.22854 0.54343 1.00000
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