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Mg4GaPd5

Alexandria ALEX

Alex-ID: agm003644643 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg4GaPd5
Alex-ID
agm003644643
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.80
ų
Cell a
3.1843
Å
Cell b
3.1843
Å
Cell c
15.6610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4GaPd5
Mg
4.00 · 40.0%
Ga
1.00 · 10.0%
Pd
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.7155
eV/atom
Corrected total energy
-42.5269
eV
Raw total energy
-42.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Mg3GaPd4 MgPd

Computed at

2022-04-06 20:01:43.044892

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: agm003644643).

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 agm003644643
data_agm003644643
_cell_length_a     3.18433
_cell_length_b     3.18433
_cell_length_c     15.66095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.80120
_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 0.00000 0.00000 0.19743 1.00000
  Mg2 Mg 0.00000 0.00000 0.39900 1.00000
  Mg3 Mg 0.00000 0.00000 0.60100 1.00000
  Mg4 Mg 0.00000 0.00000 0.80257 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.09189 1.00000
  Pd2 Pd 0.50000 0.50000 0.29762 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.70238 1.00000
  Pd5 Pd 0.50000 0.50000 0.90811 1.00000
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