Navigation

HEAS Data Platform · Materials Science Database

Mg(ZrPd)2

Alexandria ALEX

Alex-ID: agm040949986 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(ZrPd)2
Alex-ID
agm040949986
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.45
ų
Cell a
8.6679
Å
Cell b
8.6679
Å
Cell c
8.6679
Å
α angle
157.73
°
β angle
157.73
°
γ angle
31.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZrPd)2
Mg
1.00 · 20.0%
Zr
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5994
eV/atom
Corrected total energy
-32.0736
eV
Raw total energy
-32.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
2.8028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1080_spg71

Decomposition

Mg(ZrPd)2

Computed at

2024-11-10 10:03:38.061102

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: agm040949986).

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 agm040949986
data_agm040949986
_cell_length_a     8.66791
_cell_length_b     8.66791
_cell_length_c     8.66791
_cell_angle_alpha  157.73142
_cell_angle_beta   157.73142
_cell_angle_gamma  31.69737
_cell_volume       93.44981
_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
  Zr1 Zr 0.80988 0.80988 0.00000 1.00000
  Zr2 Zr 0.19012 0.19012 0.00000 1.00000
  Pd1 Pd 0.59148 0.59148 0.00000 1.00000
  Pd2 Pd 0.40852 0.40852 0.00000 1.00000
Get direct link