Mg3(Zn2Pd)4

Alexandria ALEX

Alex-ID: agm005704236 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Mg3(Zn2Pd)4

Alex-ID

agm005704236

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

479.20

Å³

Cell a

8.7837

Cell b

8.7837

Cell c

8.7837

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3(Zn2Pd)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0493

eV/atom

Formation energy

-0.3828

eV/atom

Corrected total energy

-83.0474

Raw total energy

-83.0474

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.8060

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Zn3Pd MgZnPd2 Mg2Zn3Pd

Computed at

2023-06-29 18:13:25.938299

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: agm005704236).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704236
data_agm005704236
_cell_length_a     8.78367
_cell_length_b     8.78367
_cell_length_c     8.78367
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       479.19613
_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 0.72089 0.72089 0.27911 1.00000
  Mg2 Mg 0.27911 0.27911 0.72089 1.00000
  Mg3 Mg 0.72089 0.27911 0.27911 1.00000
  Mg4 Mg 0.27911 0.72089 0.72089 1.00000
  Mg5 Mg 0.72089 0.27911 0.72089 1.00000
  Mg6 Mg 0.27911 0.72089 0.27911 1.00000
  Zn1 Zn 0.63262 0.12246 0.12246 1.00000
  Zn2 Zn 0.36738 0.87754 0.87754 1.00000
  Zn3 Zn 0.12246 0.12246 0.63262 1.00000
  Zn4 Zn 0.12246 0.12246 0.12246 1.00000
  Zn5 Zn 0.87754 0.87754 0.36738 1.00000
  Zn6 Zn 0.87754 0.87754 0.87754 1.00000
  Zn7 Zn 0.12246 0.63262 0.12246 1.00000
  Zn8 Zn 0.87754 0.36738 0.87754 1.00000
  Zn9 Zn 0.98033 0.33989 0.33989 1.00000
  Zn10 Zn 0.01967 0.66011 0.66011 1.00000
  Zn11 Zn 0.33989 0.33989 0.98033 1.00000
  Zn12 Zn 0.33989 0.33989 0.33989 1.00000
  Zn13 Zn 0.66011 0.66011 0.01967 1.00000
  Zn14 Zn 0.66011 0.66011 0.66011 1.00000
  Zn15 Zn 0.33989 0.98033 0.33989 1.00000
  Zn16 Zn 0.66011 0.01967 0.66011 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pd7 Pd 0.00000 0.50000 0.00000 1.00000
  Pd8 Pd 0.50000 0.50000 0.50000 1.00000

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