Navigation

HEAS Data Platform · Materials Science Database

Pr4ZnGe6Pt

Alexandria ALEX

Alex-ID: agm022012808 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr4ZnGe6Pt
Alex-ID
agm022012808
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
272.28
ų
Cell a
8.5776
Å
Cell b
8.5776
Å
Cell c
4.2732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ZnGe6Pt
Pr
4.00 · 33.3%
Zn
1.00 · 8.3%
Ge
6.00 · 50.0%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.7637
eV/atom
Corrected total energy
-63.3709
eV
Raw total energy
-63.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
5.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_24_spg187

Decomposition

Pr2Ge3Pt PrGe2Pt Pr4Ge7 PrZnGe

Computed at

2025-02-22 14:03:10

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: agm022012808).

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 agm022012808
data_agm022012808
_cell_length_a     8.57761
_cell_length_b     8.57761
_cell_length_c     4.27325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.28355
_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 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.32918 0.16459 0.00000 1.00000
  Pr3 Pr 0.83541 0.16459 0.00000 1.00000
  Pr4 Pr 0.83541 0.67082 0.00000 1.00000
  Zn1 Zn 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.99554 0.49777 0.50000 1.00000
  Ge2 Ge 0.50223 0.49777 0.50000 1.00000
  Ge3 Ge 0.50223 0.00446 0.50000 1.00000
  Ge4 Ge 0.66966 0.83483 0.50000 1.00000
  Ge5 Ge 0.16517 0.33034 0.50000 1.00000
  Ge6 Ge 0.16517 0.83483 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
Get direct link