Navigation

HEAS Data Platform · Materials Science Database

PrPt

Alexandria ALEX

Alex-ID: agm010200535 · Space group: I4_1/amd (#141)

Basic Information

Formula
PrPt
Alex-ID
agm010200535
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
200.34
ų
Cell a
11.5656
Å
Cell b
11.5656
Å
Cell c
11.5656
Å
α angle
158.90
°
β angle
158.90
°
γ angle
30.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPt
Pr
4.00 · 50.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-1.0639
eV/atom
Corrected total energy
-51.9991
eV
Raw total energy
-51.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
6.3992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9805_spg141

Decomposition

PrPt

Computed at

2024-05-05 09:18:57.482291

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: agm010200535).

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 agm010200535
data_agm010200535
_cell_length_a     11.56560
_cell_length_b     11.56560
_cell_length_c     11.56560
_cell_angle_alpha  158.90186
_cell_angle_beta   158.90186
_cell_angle_gamma  30.01088
_cell_volume       200.33995
_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 0.44500 0.94500 0.50000 1.00000
  Pr2 Pr 0.69500 0.69500 0.00000 1.00000
  Pr3 Pr 0.30500 0.30500 0.00000 1.00000
  Pr4 Pr 0.05500 0.55500 0.50000 1.00000
  Pt1 Pt 0.58055 0.08055 0.50000 1.00000
  Pt2 Pt 0.83055 0.83055 0.00000 1.00000
  Pt3 Pt 0.16945 0.16945 0.00000 1.00000
  Pt4 Pt 0.91945 0.41945 0.50000 1.00000
Get direct link