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Pr3Pt2

Alexandria ALEX

Alex-ID: agm005222636 · Space group: R-3 (#148)

Basic Information

Formula
Pr3Pt2
Alex-ID
agm005222636
Elements
2
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
410.38
ų
Cell a
7.7737
Å
Cell b
7.7737
Å
Cell c
7.7737
Å
α angle
71.56
°
β angle
71.56
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Pt2
Pr
9.00 · 60.0%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.8962
eV/atom
Corrected total energy
-93.0262
eV
Raw total energy
-93.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8981
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_179_spg148

Decomposition

Pr7Pt3 PrPt

Computed at

2022-12-12 10:45:13.588749

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: agm005222636).

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 agm005222636
data_agm005222636
_cell_length_a     7.77372
_cell_length_b     7.77372
_cell_length_c     7.77372
_cell_angle_alpha  71.56027
_cell_angle_beta   71.56027
_cell_angle_gamma  71.56027
_cell_volume       410.38326
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.79927 0.79927 0.79927 1.00000
  Pr3 Pr 0.20073 0.20073 0.20073 1.00000
  Pr4 Pr 0.33482 0.60493 0.83659 1.00000
  Pr5 Pr 0.83659 0.33482 0.60493 1.00000
  Pr6 Pr 0.60493 0.83659 0.33482 1.00000
  Pr7 Pr 0.66518 0.39507 0.16341 1.00000
  Pr8 Pr 0.16341 0.66518 0.39507 1.00000
  Pr9 Pr 0.39507 0.16341 0.66518 1.00000
  Pt1 Pt 0.16398 0.95736 0.58893 1.00000
  Pt2 Pt 0.58893 0.16398 0.95736 1.00000
  Pt3 Pt 0.95736 0.58893 0.16398 1.00000
  Pt4 Pt 0.83602 0.04264 0.41107 1.00000
  Pt5 Pt 0.41107 0.83602 0.04264 1.00000
  Pt6 Pt 0.04264 0.41107 0.83602 1.00000
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