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Mg3GaPd3

Alexandria ALEX

Alex-ID: agm003545121 · Space group: C2/m (#12)

Basic Information

Formula
Mg3GaPd3
Alex-ID
agm003545121
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.91
ų
Cell a
5.5930
Å
Cell b
5.5930
Å
Cell c
8.2767
Å
α angle
91.28
°
β angle
91.28
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3GaPd3
Mg
6.00 · 42.9%
Ga
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-54.3570
eV
Raw total energy
-54.3570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
4.9264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

MgGaPd MgPd

Computed at

2022-04-03 02:46:27.865573

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: agm003545121).

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 agm003545121
data_agm003545121
_cell_length_a     5.59296
_cell_length_b     5.59296
_cell_length_c     8.27675
_cell_angle_alpha  91.28093
_cell_angle_beta   91.28093
_cell_angle_gamma  109.47683
_cell_volume       243.90768
_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 0.57712 0.57712 0.31611 1.00000
  Mg2 Mg 0.16724 0.83276 0.50000 1.00000
  Mg3 Mg 0.83276 0.16724 0.50000 1.00000
  Mg4 Mg 0.23232 0.76768 0.00000 1.00000
  Mg5 Mg 0.76768 0.23232 0.00000 1.00000
  Mg6 Mg 0.42288 0.42288 0.68389 1.00000
  Ga1 Ga 0.70938 0.70938 0.95738 1.00000
  Ga2 Ga 0.29062 0.29062 0.04262 1.00000
  Pd1 Pd 0.96431 0.96431 0.21587 1.00000
  Pd2 Pd 0.94853 0.51326 0.74087 1.00000
  Pd3 Pd 0.51326 0.94853 0.74087 1.00000
  Pd4 Pd 0.05147 0.48674 0.25913 1.00000
  Pd5 Pd 0.48674 0.05147 0.25913 1.00000
  Pd6 Pd 0.03569 0.03569 0.78413 1.00000
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