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Mg5GaPd3

Alexandria ALEX

Alex-ID: agm003563993 · Space group: C2/m (#12)

Basic Information

Formula
Mg5GaPd3
Alex-ID
agm003563993
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.50
ų
Cell a
6.7312
Å
Cell b
6.7312
Å
Cell c
10.6017
Å
α angle
64.25
°
β angle
64.25
°
γ angle
91.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5GaPd3
Mg
10.00 · 55.6%
Ga
2.00 · 11.1%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-0.4112
eV/atom
Corrected total energy
-60.5638
eV
Raw total energy
-60.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
5.5204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_232_spg12

Decomposition

Mg2GaPd Mg2Pd MgPd

Computed at

2022-03-25 01:40:44.751855

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: agm003563993).

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 agm003563993
data_agm003563993
_cell_length_a     6.73124
_cell_length_b     6.73124
_cell_length_c     10.60166
_cell_angle_alpha  64.25469
_cell_angle_beta   64.25469
_cell_angle_gamma  91.63533
_cell_volume       375.49655
_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 0.89567 0.36894 0.32103 1.00000
  Mg2 Mg 0.26538 0.73462 0.00000 1.00000
  Mg3 Mg 0.67099 0.67099 0.08294 1.00000
  Mg4 Mg 0.32994 0.32994 0.41945 1.00000
  Mg5 Mg 0.67006 0.67006 0.58055 1.00000
  Mg6 Mg 0.32901 0.32901 0.91706 1.00000
  Mg7 Mg 0.36894 0.89567 0.32103 1.00000
  Mg8 Mg 0.73462 0.26538 0.00000 1.00000
  Mg9 Mg 0.10433 0.63106 0.67897 1.00000
  Mg10 Mg 0.63106 0.10433 0.67897 1.00000
  Ga1 Ga 0.00619 0.00619 0.75378 1.00000
  Ga2 Ga 0.99381 0.99381 0.24622 1.00000
  Pd1 Pd 0.67576 0.67576 0.83261 1.00000
  Pd2 Pd 0.67103 0.67103 0.33249 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pd5 Pd 0.32424 0.32424 0.16739 1.00000
  Pd6 Pd 0.32897 0.32897 0.66751 1.00000
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