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Mg2(ZnPd)5

Alexandria ALEX

Alex-ID: agm005652193 · Space group: C2/m (#12)

Basic Information

Formula
Mg2(ZnPd)5
Alex-ID
agm005652193
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.59
ų
Cell a
3.2930
Å
Cell b
9.0522
Å
Cell c
6.7351
Å
α angle
71.67
°
β angle
75.85
°
γ angle
79.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(ZnPd)5
Mg
2.00 · 16.7%
Zn
5.00 · 41.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.4892
eV/atom
Corrected total energy
-41.4144
eV
Raw total energy
-41.4144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
3.3652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_49_spg12

Decomposition

Zn3Pd MgZnPd2

Computed at

2023-06-19 03:22:27.309327

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: agm005652193).

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 agm005652193
data_agm005652193
_cell_length_a     3.29297
_cell_length_b     9.05219
_cell_length_c     6.73511
_cell_angle_alpha  71.66856
_cell_angle_beta   75.84992
_cell_angle_gamma  79.52026
_cell_volume       183.58702
_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 0.83697 0.51150 0.81455 1.00000
  Mg2 Mg 0.16303 0.48850 0.18545 1.00000
  Zn1 Zn 0.93446 0.74261 0.38847 1.00000
  Zn2 Zn 0.24734 0.78543 0.71988 1.00000
  Zn3 Zn 0.75266 0.21457 0.28012 1.00000
  Zn4 Zn 0.06554 0.25739 0.61153 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.39970 0.25835 0.94225 1.00000
  Pd3 Pd 0.34989 0.97743 0.32278 1.00000
  Pd4 Pd 0.65011 0.02257 0.67722 1.00000
  Pd5 Pd 0.60030 0.74165 0.05775 1.00000
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