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Mg4ZnPd2

Alexandria ALEX

Alex-ID: agm003459554 · Space group: C2/m (#12)

Basic Information

Formula
Mg4ZnPd2
Alex-ID
agm003459554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.33
ų
Cell a
3.0361
Å
Cell b
7.0590
Å
Cell c
6.9950
Å
α angle
117.18
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4ZnPd2
Mg
4.00 · 57.1%
Zn
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.3415
eV/atom
Corrected total energy
-20.4329
eV
Raw total energy
-20.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
3.0430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

Mg2Pd Mg2ZnPd

Computed at

2022-02-17 23:55:26.842582

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: agm003459554).

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 agm003459554
data_agm003459554
_cell_length_a     3.03610
_cell_length_b     7.05896
_cell_length_c     6.99503
_cell_angle_alpha  117.17796
_cell_angle_beta   102.53397
_cell_angle_gamma  90.00000
_cell_volume       129.33411
_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 0.89918 0.26280 0.79837 1.00000
  Mg2 Mg 0.10082 0.73720 0.20163 1.00000
  Mg3 Mg 0.63802 0.38536 0.27604 1.00000
  Mg4 Mg 0.36198 0.61464 0.72396 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78117 0.83135 0.56233 1.00000
  Pd2 Pd 0.21883 0.16865 0.43767 1.00000
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