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Zr3Zn12Pd

Alexandria ALEX

Alex-ID: agm047459164 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr3Zn12Pd
Alex-ID
agm047459164
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.91
ų
Cell a
4.0807
Å
Cell b
4.0807
Å
Cell c
15.6084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Zn12Pd
Zr
3.00 · 18.8%
Zn
12.00 · 75.0%
Pd
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-50.7561
eV
Raw total energy
-50.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

ZrZn3 Zn3Pd

Computed at

2025-04-01 23:41:01

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: agm047459164).

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 agm047459164
data_agm047459164
_cell_length_a     4.08070
_cell_length_b     4.08070
_cell_length_c     15.60845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.91379
_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
  Zr1 Zr 0.00000 0.00000 0.23970 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.76030 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.23710 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.76290 1.00000
  Zn5 Zn 0.50000 0.00000 0.11303 1.00000
  Zn6 Zn 0.50000 0.00000 0.36991 1.00000
  Zn7 Zn 0.50000 0.00000 0.63009 1.00000
  Zn8 Zn 0.50000 0.00000 0.88697 1.00000
  Zn9 Zn 0.00000 0.50000 0.11303 1.00000
  Zn10 Zn 0.00000 0.50000 0.36991 1.00000
  Zn11 Zn 0.00000 0.50000 0.63009 1.00000
  Zn12 Zn 0.00000 0.50000 0.88697 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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