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Pr2InP3Pt7

Alexandria ALEX

Alex-ID: agm019952060 · Space group: I-4m2 (#119)

Basic Information

Formula
Pr2InP3Pt7
Alex-ID
agm019952060
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
235.25
ų
Cell a
13.9258
Å
Cell b
13.9258
Å
Cell c
13.9258
Å
α angle
162.83
°
β angle
162.83
°
γ angle
24.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2InP3Pt7
Pr
2.00 · 15.4%
In
1.00 · 7.7%
P
3.00 · 23.1%
Pt
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9122
eV/atom
Corrected total energy
-83.0419
eV
Raw total energy
-83.0419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.4623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Pr2InP3Pt7

Computed at

2025-01-01 03:29:27

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: agm019952060).

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 agm019952060
data_agm019952060
_cell_length_a     13.92580
_cell_length_b     13.92580
_cell_length_c     13.92580
_cell_angle_alpha  162.83137
_cell_angle_beta   162.83137
_cell_angle_gamma  24.37272
_cell_volume       235.25344
_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 0.33354 0.33354 0.00000 1.00000
  Pr2 Pr 0.66646 0.66646 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  P1 P 0.12103 0.12103 0.00000 1.00000
  P2 P 0.87897 0.87897 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.07637 0.57637 0.50000 1.00000
  Pt2 Pt 0.57511 0.07511 0.50000 1.00000
  Pt3 Pt 0.92489 0.42489 0.50000 1.00000
  Pt4 Pt 0.42363 0.92363 0.50000 1.00000
  Pt5 Pt 0.20916 0.20916 0.00000 1.00000
  Pt6 Pt 0.79084 0.79084 0.00000 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
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