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Pr5InPt2

Alexandria ALEX

Alex-ID: agm005911331 · Space group: I4/mcm (#140)

Basic Information

Formula
Pr5InPt2
Alex-ID
agm005911331
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
466.25
ų
Cell a
8.1575
Å
Cell b
8.1575
Å
Cell c
9.0755
Å
α angle
116.71
°
β angle
116.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5InPt2
Pr
10.00 · 62.5%
In
2.00 · 12.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.6907
eV/atom
Corrected total energy
-88.7826
eV
Raw total energy
-88.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
15.5110
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Pr12InPt7 Pr7Pt3 PrIn

Computed at

2023-08-25 22:53:14

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: agm005911331).

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 agm005911331
data_agm005911331
_cell_length_a     8.15747
_cell_length_b     8.15747
_cell_length_c     9.07545
_cell_angle_alpha  116.70679
_cell_angle_beta   116.70679
_cell_angle_gamma  90.00000
_cell_volume       466.24551
_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 0.52249 0.70138 0.72387 1.00000
  Pr2 Pr 0.79862 0.97751 0.27613 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.20138 0.02249 0.72387 1.00000
  Pr6 Pr 0.70138 0.20138 0.72387 1.00000
  Pr7 Pr 0.02249 0.52249 0.72387 1.00000
  Pr8 Pr 0.29862 0.79862 0.27613 1.00000
  Pr9 Pr 0.97751 0.47751 0.27613 1.00000
  Pr10 Pr 0.47751 0.29862 0.27613 1.00000
  In1 In 0.75000 0.75000 0.50000 1.00000
  In2 In 0.25000 0.25000 0.50000 1.00000
  Pt1 Pt 0.13369 0.36631 1.00000 1.00000
  Pt2 Pt 0.63369 0.13369 1.00000 1.00000
  Pt3 Pt 0.36631 0.86631 0.00000 1.00000
  Pt4 Pt 0.86631 0.63369 0.00000 1.00000
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