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Pr4Cu2Pt

Alexandria ALEX

Alex-ID: agm006003003 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Cu2Pt
Alex-ID
agm006003003
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.68
ų
Cell a
5.0765
Å
Cell b
5.0765
Å
Cell c
8.9054
Å
α angle
73.44
°
β angle
73.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Cu2Pt
Pr
4.00 · 57.1%
Pt
1.00 · 14.3%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.2678
eV/atom
Corrected total energy
-35.4181
eV
Raw total energy
-35.4181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

PrCu Pr2CuPt Pr7Pt3

Computed at

2023-09-14 20:25:01

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: agm006003003).

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 agm006003003
data_agm006003003
_cell_length_a     5.07647
_cell_length_b     5.07648
_cell_length_c     8.90536
_cell_angle_alpha  73.43973
_cell_angle_beta   73.43973
_cell_angle_gamma  60.00000
_cell_volume       187.67711
_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 0.87572 0.87572 0.37285 1.00000
  Pr2 Pr 0.12428 0.12428 0.62715 1.00000
  Pr3 Pr 0.62519 0.62518 0.12444 1.00000
  Pr4 Pr 0.37481 0.37481 0.87556 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75589 0.75589 0.73234 1.00000
  Cu2 Cu 0.24411 0.24411 0.26766 1.00000
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