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Pr2Zn2Pd

Alexandria ALEX

Alex-ID: agm003391998 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Zn2Pd
Alex-ID
agm003391998
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.89
ų
Cell a
4.5780
Å
Cell b
5.6707
Å
Cell c
10.1680
Å
α angle
87.82
°
β angle
76.99
°
γ angle
66.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zn2Pd
Pr
4.00 · 40.0%
Zn
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-39.6004
eV
Raw total energy
-39.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
7.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_497_spg12

Decomposition

PrZn2 PrPd

Computed at

2022-02-12 03:15:31.696058

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: agm003391998).

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 agm003391998
data_agm003391998
_cell_length_a     4.57802
_cell_length_b     5.67065
_cell_length_c     10.16795
_cell_angle_alpha  87.81666
_cell_angle_beta   76.99005
_cell_angle_gamma  66.19285
_cell_volume       234.89108
_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 0.67677 0.31018 0.33628 1.00000
  Pr2 Pr 0.91823 0.27798 0.88555 1.00000
  Pr3 Pr 0.32323 0.68982 0.66372 1.00000
  Pr4 Pr 0.08177 0.72202 0.11445 1.00000
  Zn1 Zn 0.08821 0.26524 0.55833 1.00000
  Zn2 Zn 0.62404 0.86554 0.88639 1.00000
  Zn3 Zn 0.91179 0.73476 0.44167 1.00000
  Zn4 Zn 0.37596 0.13446 0.11361 1.00000
  Pd1 Pd 0.61602 0.10924 0.65872 1.00000
  Pd2 Pd 0.38398 0.89076 0.34128 1.00000
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