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Mg3H6Pd

Alexandria ALEX

Alex-ID: agm006456501 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg3H6Pd
Alex-ID
agm006456501
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
191.58
ų
Cell a
6.5272
Å
Cell b
6.5272
Å
Cell c
4.6290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H6Pd
Mg
6.00 · 30.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.2502
eV/atom
Corrected total energy
-63.8344
eV
Raw total energy
-63.8344
eV

Electronic Structure

Indirect band gap
1.0533
eV
Direct band gap
1.3942
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_793_spg36

Decomposition

MgH6 MgH2 MgPd

Computed at

2024-02-28 13:06:46.559719

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: agm006456501).

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 agm006456501
data_agm006456501
_cell_length_a     6.52718
_cell_length_b     6.52718
_cell_length_c     4.62904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.72567
_cell_volume       191.58409
_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 0.80668 0.58596 0.52849 1.00000
  Mg2 Mg 0.58596 0.80668 0.02849 1.00000
  Mg3 Mg 0.89193 0.10807 0.56319 1.00000
  Mg4 Mg 0.10807 0.89193 0.06319 1.00000
  Mg5 Mg 0.19332 0.41404 0.02849 1.00000
  Mg6 Mg 0.41404 0.19332 0.52849 1.00000
  H1 H 0.86043 0.82812 0.79948 1.00000
  H2 H 0.82812 0.86043 0.29948 1.00000
  H3 H 0.61461 0.06714 0.80109 1.00000
  H4 H 0.06714 0.61461 0.30109 1.00000
  H5 H 0.54936 0.45064 0.82024 1.00000
  H6 H 0.71627 0.28373 0.36879 1.00000
  H7 H 0.28373 0.71627 0.86879 1.00000
  H8 H 0.45064 0.54936 0.32024 1.00000
  H9 H 0.93286 0.38539 0.80109 1.00000
  H10 H 0.38539 0.93286 0.30109 1.00000
  H11 H 0.17188 0.13957 0.79948 1.00000
  H12 H 0.13957 0.17188 0.29948 1.00000
  Pd1 Pd 0.69588 0.30412 0.00432 1.00000
  Pd2 Pd 0.30412 0.69588 0.50432 1.00000
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