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Pr(In3Pt2)2

Alexandria ALEX

Alex-ID: agm003661443 · Space group: I-42m (#121)

Basic Information

Formula
Pr(In3Pt2)2
Alex-ID
agm003661443
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
251.38
ų
Cell a
7.0875
Å
Cell b
7.0875
Å
Cell c
7.0875
Å
α angle
89.83
°
β angle
120.10
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(In3Pt2)2
Pr
1.00 · 9.1%
In
6.00 · 54.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.5658
eV/atom
Corrected total energy
-51.9772
eV
Raw total energy
-51.9772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Pr(InPt)2 In2Pt

Computed at

2022-04-26 12:43:51.716435

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: agm003661443).

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 agm003661443
data_agm003661443
_cell_length_a     7.08747
_cell_length_b     7.08747
_cell_length_c     7.08747
_cell_angle_alpha  89.83342
_cell_angle_beta   120.09622
_cell_angle_gamma  120.09622
_cell_volume       251.37612
_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
  In1 In 1.00000 0.87566 0.53571 1.00000
  In2 In 1.00000 0.53571 0.87566 1.00000
  In3 In 0.66005 0.12434 0.12434 1.00000
  In4 In 0.50000 0.00000 0.50000 1.00000
  In5 In 0.33995 0.46429 0.46429 1.00000
  In6 In 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 1.00000 0.24390 0.60816 1.00000
  Pt2 Pt 0.63574 0.39184 0.39184 1.00000
  Pt3 Pt 1.00000 0.60816 0.24390 1.00000
  Pt4 Pt 0.36426 0.75610 0.75610 1.00000
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