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Pr4ZnPd12

Alexandria ALEX

Alex-ID: agm023029451 · Space group: Im-3m (#229)

Basic Information

Formula
Pr4ZnPd12
Alex-ID
agm023029451
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
319.96
ų
Cell a
7.4629
Å
Cell b
7.4629
Å
Cell c
7.4629
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ZnPd12
Pr
4.00 · 23.5%
Zn
1.00 · 5.9%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7663
eV/atom
Corrected total energy
-95.7545
eV
Raw total energy
-95.7545
eV

Electronic Structure

Indirect band gap
0.0289
eV
Direct band gap
0.2133
eV
DOS at Fermi level
5.4276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_89_spg87

Decomposition

Pr4ZnPd12

Computed at

2024-10-02 13:02:31.337883

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: agm023029451).

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 agm023029451
data_agm023029451
_cell_length_a     7.46289
_cell_length_b     7.46289
_cell_length_c     7.46289
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       319.96263
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.28978 0.00000 0.28978 1.00000
  Pd2 Pd 0.71022 0.00000 0.71022 1.00000
  Pd3 Pd 0.00000 0.71022 0.71022 1.00000
  Pd4 Pd 0.00000 0.28978 0.28978 1.00000
  Pd5 Pd 0.28978 0.28978 0.00000 1.00000
  Pd6 Pd 0.71022 0.71022 0.00000 1.00000
  Pd7 Pd 0.75000 0.50000 0.25000 1.00000
  Pd8 Pd 0.25000 0.50000 0.75000 1.00000
  Pd9 Pd 0.50000 0.75000 0.25000 1.00000
  Pd10 Pd 0.50000 0.25000 0.75000 1.00000
  Pd11 Pd 0.25000 0.75000 0.50000 1.00000
  Pd12 Pd 0.75000 0.25000 0.50000 1.00000
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