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Pr3Cu3Pt

Alexandria ALEX

Alex-ID: agm005963347 · Space group: Imm2 (#44)

Basic Information

Formula
Pr3Cu3Pt
Alex-ID
agm005963347
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
163.64
ų
Cell a
4.3443
Å
Cell b
3.9346
Å
Cell c
10.0120
Å
α angle
101.33
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Cu3Pt
Pr
3.00 · 42.9%
Cu
3.00 · 42.9%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.3789
eV/atom
Corrected total energy
-35.5720
eV
Raw total energy
-35.5720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
6.1299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Pr2CuPt PrCu2

Computed at

2023-08-04 21:51:16.925715

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: agm005963347).

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 agm005963347
data_agm005963347
_cell_length_a     4.34425
_cell_length_b     3.93463
_cell_length_c     10.01197
_cell_angle_alpha  101.33214
_cell_angle_beta   102.53013
_cell_angle_gamma  90.00001
_cell_volume       163.63922
_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 0.32010 0.82010 0.64020 1.00000
  Pr2 Pr 0.68391 0.18391 0.36783 1.00000
  Pr3 Pr 0.99723 0.99723 0.99446 1.00000
  Cu1 Cu 0.13675 0.63675 0.27351 1.00000
  Cu2 Cu 0.85742 0.35742 0.71484 1.00000
  Cu3 Cu 0.56866 0.56866 0.13732 1.00000
  Pt1 Pt 0.43592 0.43592 0.87185 1.00000
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