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Mg5(Ga6Pd)2

Alexandria ALEX

Alex-ID: agm005685071 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(Ga6Pd)2
Alex-ID
agm005685071
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.40
ų
Cell a
6.4322
Å
Cell b
8.6064
Å
Cell c
7.6106
Å
α angle
55.57
°
β angle
88.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(Ga6Pd)2
Mg
5.00 · 26.3%
Ga
12.00 · 63.2%
Pd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-58.9838
eV
Raw total energy
-58.9838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
5.2889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Ga5Pd MgGa2Pd Mg2Ga5

Computed at

2023-06-25 23:43:37.488832

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: agm005685071).

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 agm005685071
data_agm005685071
_cell_length_a     6.43221
_cell_length_b     8.60639
_cell_length_c     7.61061
_cell_angle_alpha  55.56847
_cell_angle_beta   88.89591
_cell_angle_gamma  89.99999
_cell_volume       347.40163
_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 0.54490 0.73333 0.53334 1.00000
  Mg2 Mg 0.02933 0.67532 0.64936 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.97067 0.32468 0.35064 1.00000
  Mg5 Mg 0.45510 0.26667 0.46666 1.00000
  Ga1 Ga 0.04816 0.10613 0.78773 1.00000
  Ga2 Ga 0.73638 0.36469 0.69448 1.00000
  Ga3 Ga 0.73638 0.94083 0.69448 1.00000
  Ga4 Ga 0.31415 0.37868 0.73332 1.00000
  Ga5 Ga 0.31415 0.88801 0.73332 1.00000
  Ga6 Ga 0.70195 0.51196 0.97608 1.00000
  Ga7 Ga 0.29805 0.48804 0.02392 1.00000
  Ga8 Ga 0.68585 0.62132 0.26668 1.00000
  Ga9 Ga 0.68585 0.11199 0.26668 1.00000
  Ga10 Ga 0.26362 0.63531 0.30552 1.00000
  Ga11 Ga 0.26362 0.05917 0.30552 1.00000
  Ga12 Ga 0.95184 0.89387 0.21227 1.00000
  Pd1 Pd 0.00000 0.72244 1.00000 1.00000
  Pd2 Pd 1.00000 0.27756 0.00000 1.00000
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