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MgGaH6Pd

Alexandria ALEX

Alex-ID: agm007125035 · Space group: P1 (#1)

Basic Information

Formula
MgGaH6Pd
Alex-ID
agm007125035
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.33
ų
Cell a
5.3088
Å
Cell b
4.3651
Å
Cell c
6.0875
Å
α angle
67.69
°
β angle
64.47
°
γ angle
56.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaH6Pd
Mg
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
-0.0275
eV/atom
Corrected total energy
-29.5027
eV
Raw total energy
-29.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

MgH6 GaPd

Computed at

2024-01-28 02:18:07.175377

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: agm007125035).

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 agm007125035
data_agm007125035
_cell_length_a     5.30877
_cell_length_b     4.36511
_cell_length_c     6.08747
_cell_angle_alpha  67.69397
_cell_angle_beta   64.46762
_cell_angle_gamma  56.57541
_cell_volume       104.32923
_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 0.97898 0.96807 0.75890 1.00000
  Ga1 Ga 0.65104 0.74533 0.38481 1.00000
  H1 H 0.12650 0.20800 0.84929 1.00000
  H2 H 0.30385 0.73605 0.43578 1.00000
  H3 H 0.35569 0.23008 0.38761 1.00000
  H4 H 0.89065 0.72451 0.11668 1.00000
  H5 H 0.75438 0.79254 0.59580 1.00000
  H6 H 0.50088 0.32159 0.84788 1.00000
  Pd1 Pd 0.43784 0.27396 0.62333 1.00000
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