Navigation

HEAS Data Platform · Materials Science Database

MgGaPd

Alexandria ALEX

Alex-ID: agm070596563 · Space group: Imma (#74)

Basic Information

Formula
MgGaPd
Alex-ID
agm070596563
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.44
ų
Cell a
5.1836
Å
Cell b
5.1836
Å
Cell c
5.1836
Å
α angle
120.12
°
β angle
115.24
°
γ angle
94.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaPd
Mg
2.00 · 33.3%
Ga
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.5876
eV/atom
Corrected total energy
-23.1588
eV
Raw total energy
-23.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

MgGaPd

Computed at

2025-04-15 01:45:15

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: agm070596563).

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 agm070596563
data_agm070596563
_cell_length_a     5.18356
_cell_length_b     5.18356
_cell_length_c     5.18356
_cell_angle_alpha  120.12345
_cell_angle_beta   115.24263
_cell_angle_gamma  94.11065
_cell_volume       101.43898
_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 0.11901 0.86901 0.25000 1.00000
  Mg2 Mg 0.88099 0.13099 0.75000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
Get direct link