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Mg3GaPd

Alexandria ALEX

Alex-ID: agm003708342 · Space group: Pm (#6)

Basic Information

Formula
Mg3GaPd
Alex-ID
agm003708342
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
188.59
ų
Cell a
4.4732
Å
Cell b
5.5795
Å
Cell c
8.0337
Å
α angle
109.85
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3GaPd
Mg
6.00 · 60.0%
Ga
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-29.4343
eV
Raw total energy
-29.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
2.6802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3965_spg11

Decomposition

Mg7(GaPd)2 Mg2GaPd

Computed at

2022-04-16 03:59:35.504022

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: agm003708342).

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 agm003708342
data_agm003708342
_cell_length_a     4.47324
_cell_length_b     5.57945
_cell_length_c     8.03366
_cell_angle_alpha  109.85004
_cell_angle_beta   90.01135
_cell_angle_gamma  89.98838
_cell_volume       188.59253
_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 0.54338 0.04991 0.63897 1.00000
  Mg2 Mg 0.54301 0.13371 0.07695 1.00000
  Mg3 Mg 0.04314 0.16683 0.35519 1.00000
  Mg4 Mg 0.04339 0.85865 0.82140 1.00000
  Mg5 Mg 0.54328 0.50458 0.54652 1.00000
  Mg6 Mg 0.54284 0.74354 0.26434 1.00000
  Ga1 Ga 0.54307 0.56565 0.90393 1.00000
  Ga2 Ga 0.04283 0.44320 0.08529 1.00000
  Pd1 Pd 0.04300 0.73675 0.45836 1.00000
  Pd2 Pd 0.04321 0.34043 0.72591 1.00000
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