Navigation

HEAS Data Platform · Materials Science Database

Pr3Pt

Alexandria ALEX

Alex-ID: agm003296472 · Space group: I-42m (#121)

Basic Information

Formula
Pr3Pt
Alex-ID
agm003296472
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
476.06
ų
Cell a
6.2237
Å
Cell b
9.2830
Å
Cell c
9.2830
Å
α angle
83.55
°
β angle
70.41
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Pt
Pr
12.00 · 75.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.5234
eV/atom
Corrected total energy
-90.1344
eV
Raw total energy
-90.1344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
22.1356
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Pr7Pt3 Pr

Computed at

2022-01-17 10:10:44.860446

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: agm003296472).

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 agm003296472
data_agm003296472
_cell_length_a     6.22374
_cell_length_b     9.28301
_cell_length_c     9.28301
_cell_angle_alpha  83.54782
_cell_angle_beta   70.41395
_cell_angle_gamma  70.41395
_cell_volume       476.05726
_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 0.34030 0.99969 0.81038 1.00000
  Pr2 Pr 0.15037 0.00031 0.18962 1.00000
  Pr3 Pr 0.84932 0.81038 0.00031 1.00000
  Pr4 Pr 0.66001 0.18962 0.99969 1.00000
  Pr5 Pr 0.50025 0.35618 0.64354 1.00000
  Pr6 Pr 0.49996 0.64382 0.35646 1.00000
  Pr7 Pr 0.85622 0.64354 0.64382 1.00000
  Pr8 Pr 0.14357 0.35646 0.35618 1.00000
  Pr9 Pr 0.99056 0.99962 0.58960 1.00000
  Pr10 Pr 0.57978 0.00038 0.41040 1.00000
  Pr11 Pr 0.41984 0.58960 0.00038 1.00000
  Pr12 Pr 0.00982 0.41040 0.99962 1.00000
  Pt1 Pt 0.00034 0.30004 0.69949 1.00000
  Pt2 Pt 0.99987 0.69996 0.30051 1.00000
  Pt3 Pt 0.30017 0.69949 0.69996 1.00000
  Pt4 Pt 0.69962 0.30051 0.30004 1.00000
Get direct link