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MgZn3Pd4

Alexandria ALEX

Alex-ID: agm017010954 · Space group: R-3m (#166)

Basic Information

Formula
MgZn3Pd4
Alex-ID
agm017010954
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.20
ų
Cell a
7.5688
Å
Cell b
7.5688
Å
Cell c
7.5688
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn3Pd4
Mg
1.00 · 12.5%
Zn
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.5978
eV/atom
Corrected total energy
-30.9828
eV
Raw total energy
-30.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
4.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

MgZn2Pd3 MgZn5Pd6

Computed at

2024-12-31 11:26:01

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: agm017010954).

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 agm017010954
data_agm017010954
_cell_length_a     7.56876
_cell_length_b     7.56876
_cell_length_c     7.56876
_cell_angle_alpha  33.58702
_cell_angle_beta   33.58702
_cell_angle_gamma  33.58702
_cell_volume       118.19712
_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 0.00000 1.00000
  Zn1 Zn 0.74897 0.74897 0.74897 1.00000
  Zn2 Zn 0.25103 0.25103 0.25103 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.12674 0.12674 0.12674 1.00000
  Pd2 Pd 0.62273 0.62273 0.62273 1.00000
  Pd3 Pd 0.87326 0.87326 0.87326 1.00000
  Pd4 Pd 0.37727 0.37727 0.37727 1.00000
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