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Zn4CoPd3

Alexandria ALEX

Alex-ID: agm005991220 · Space group: P4/mmm (#123)

Basic Information

Formula
Zn4CoPd3
Alex-ID
agm005991220
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
110.36
ų
Cell a
2.9243
Å
Cell b
2.9243
Å
Cell c
12.9044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4CoPd3
Zn
4.00 · 50.0%
Co
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.3982
eV/atom
Corrected total energy
-31.0011
eV
Raw total energy
-31.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6584
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Zn2Pd Co ZnPd

Computed at

2023-09-23 03:35:45.592466

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: agm005991220).

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 agm005991220
data_agm005991220
_cell_length_a     2.92434
_cell_length_b     2.92434
_cell_length_c     12.90439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.35545
_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
  Zn1 Zn 0.00000 0.00000 0.89178 1.00000
  Zn2 Zn 0.00000 0.00000 0.10822 1.00000
  Zn3 Zn 0.00000 0.00000 0.36864 1.00000
  Zn4 Zn 0.00000 0.00000 0.63136 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.23908 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.76092 1.00000
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