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Pr3Zn7Pt4

Alexandria ALEX

Alex-ID: agm005695215 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Zn7Pt4
Alex-ID
agm005695215
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.08
ų
Cell a
4.4164
Å
Cell b
8.1871
Å
Cell c
8.4642
Å
α angle
68.75
°
β angle
74.88
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn7Pt4
Pr
3.00 · 21.4%
Zn
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.6857
eV/atom
Corrected total energy
-57.2517
eV
Raw total energy
-57.2517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pr2Zn17 PrZnPt Pr(Zn2Pt)2

Computed at

2023-06-29 17:48:50.497228

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: agm005695215).

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 agm005695215
data_agm005695215
_cell_length_a     4.41636
_cell_length_b     8.18707
_cell_length_c     8.46418
_cell_angle_alpha  68.74814
_cell_angle_beta   74.87742
_cell_angle_gamma  74.35267
_cell_volume       270.08187
_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 0.29980 0.19456 0.20584 1.00000
  Pr2 Pr 0.70020 0.80544 0.79416 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.32666 0.82816 0.51851 1.00000
  Zn2 Zn 0.49783 0.20353 0.80081 1.00000
  Zn3 Zn 0.85586 0.36735 0.92093 1.00000
  Zn4 Zn 0.67334 0.17184 0.48149 1.00000
  Zn5 Zn 0.14414 0.63265 0.07907 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50217 0.79647 0.19919 1.00000
  Pt1 Pt 0.66023 0.46441 0.21513 1.00000
  Pt2 Pt 0.33977 0.53559 0.78487 1.00000
  Pt3 Pt 0.88228 0.90251 0.33294 1.00000
  Pt4 Pt 0.11772 0.09749 0.66706 1.00000
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