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Mg2Zn5Pd4

Alexandria ALEX

Alex-ID: agm005674119 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2Zn5Pd4
Alex-ID
agm005674119
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
190.85
ų
Cell a
5.2225
Å
Cell b
5.0042
Å
Cell c
8.9498
Å
α angle
81.24
°
β angle
73.04
°
γ angle
58.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn5Pd4
Mg
2.00 · 18.2%
Zn
5.00 · 45.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.3987
eV/atom
Corrected total energy
-34.7369
eV
Raw total energy
-34.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
2.8954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Zn3Pd MgZnPd2 Mg2Zn3Pd

Computed at

2023-06-22 02:31:47.132070

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: agm005674119).

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 agm005674119
data_agm005674119
_cell_length_a     5.22254
_cell_length_b     5.00424
_cell_length_c     8.94983
_cell_angle_alpha  81.24281
_cell_angle_beta   73.03620
_cell_angle_gamma  58.54619
_cell_volume       190.85120
_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 0.86512 0.00000 0.26977 1.00000
  Mg2 Mg 0.13488 0.00000 0.73023 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25000 0.50000 0.50000 1.00000
  Zn5 Zn 0.75000 0.50000 0.50000 1.00000
  Pd1 Pd 0.79646 0.65896 0.74813 1.00000
  Pd2 Pd 0.20354 0.34104 0.25187 1.00000
  Pd3 Pd 0.54458 0.65896 0.25187 1.00000
  Pd4 Pd 0.45542 0.34104 0.74813 1.00000
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