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Pr2Cu3Pt

Alexandria ALEX

Alex-ID: agm003427822 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Cu3Pt
Alex-ID
agm003427822
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
249.93
ų
Cell a
5.7835
Å
Cell b
5.7835
Å
Cell c
8.6925
Å
α angle
112.00
°
β angle
112.00
°
γ angle
82.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu3Pt
Pr
4.00 · 33.3%
Cu
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-61.3655
eV
Raw total energy
-61.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
10.3224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

PrCu5 PrCu2 PrPt

Computed at

2022-02-12 23:54:12.122258

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: agm003427822).

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 agm003427822
data_agm003427822
_cell_length_a     5.78350
_cell_length_b     5.78350
_cell_length_c     8.69251
_cell_angle_alpha  111.99807
_cell_angle_beta   111.99807
_cell_angle_gamma  82.76365
_cell_volume       249.92502
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.74709 0.25291 0.00000 1.00000
  Pr3 Pr 0.25000 0.75000 0.50000 1.00000
  Pr4 Pr 0.25291 0.74709 0.00000 1.00000
  Cu1 Cu 0.83785 0.83785 0.16242 1.00000
  Cu2 Cu 0.67543 0.67543 0.83758 1.00000
  Cu3 Cu 0.16215 0.16215 0.83758 1.00000
  Cu4 Cu 0.32457 0.32457 0.16242 1.00000
  Cu5 Cu 0.16301 0.16301 0.32602 1.00000
  Cu6 Cu 0.83699 0.83699 0.67398 1.00000
  Pt1 Pt 0.66634 0.66634 0.33267 1.00000
  Pt2 Pt 0.33366 0.33366 0.66733 1.00000
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