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Pr2ZnGePd6

Alexandria ALEX

Alex-ID: agm004921946 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2ZnGePd6
Alex-ID
agm004921946
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.40
ų
Cell a
5.7234
Å
Cell b
8.1820
Å
Cell c
5.7296
Å
α angle
69.53
°
β angle
59.95
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnGePd6
Pr
2.00 · 20.0%
Zn
1.00 · 10.0%
Ge
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.5655
eV/atom
Corrected total energy
-52.2758
eV
Raw total energy
-52.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.4913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

PrGePd2 Pr8GePd24 PrGePd ZnPd

Computed at

2023-01-16 02:47:20.327228

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: agm004921946).

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 agm004921946
data_agm004921946
_cell_length_a     5.72335
_cell_length_b     8.18199
_cell_length_c     5.72963
_cell_angle_alpha  69.52988
_cell_angle_beta   59.94804
_cell_angle_gamma  90.03813
_cell_volume       212.40194
_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 0.20744 0.62879 0.58283 1.00000
  Pr2 Pr 0.79256 0.37121 0.41717 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25892 0.76307 0.98995 1.00000
  Pd2 Pd 0.74807 0.76526 0.98845 1.00000
  Pd3 Pd 0.25089 0.23518 0.50184 1.00000
  Pd4 Pd 0.74108 0.23693 0.01005 1.00000
  Pd5 Pd 0.25193 0.23474 0.01155 1.00000
  Pd6 Pd 0.74911 0.76482 0.49816 1.00000
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