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Pr2Si3Pt2

Alexandria ALEX

Alex-ID: agm003303333 · Space group: I2_13 (#199)

Basic Information

Formula
Pr2Si3Pt2
Alex-ID
agm003303333
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
292.06
ų
Cell a
7.2393
Å
Cell b
7.2393
Å
Cell c
7.2393
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si3Pt2
Pr
4.00 · 28.6%
Si
6.00 · 42.9%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.5073
eV/atom
Formation energy
-0.5406
eV/atom
Corrected total energy
-83.5946
eV
Raw total energy
-83.5946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_117_spg199

Decomposition

PrSiPt Pr2Si3Pt Pr(SiPt)2

Computed at

2022-02-03 23:00:26.787278

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: agm003303333).

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 agm003303333
data_agm003303333
_cell_length_a     7.23930
_cell_length_b     7.23930
_cell_length_c     7.23930
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       292.05748
_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 1.00000 0.53282 1.00000
  Pr2 Pr 0.50000 0.53282 0.50000 1.00000
  Pr3 Pr 0.46718 0.96718 0.96718 1.00000
  Pr4 Pr 0.03282 0.50000 0.00000 1.00000
  Si1 Si 0.77860 0.75000 0.02860 1.00000
  Si2 Si 0.72140 0.25000 0.47140 1.00000
  Si3 Si 0.97140 0.22140 0.25000 1.00000
  Si4 Si 0.52860 0.27860 0.75000 1.00000
  Si5 Si 0.25000 0.02860 0.27860 1.00000
  Si6 Si 0.75000 0.47140 0.22140 1.00000
  Pt1 Pt 0.00000 1.00000 0.93499 1.00000
  Pt2 Pt 0.50000 0.93499 0.50000 1.00000
  Pt3 Pt 0.06501 0.56501 0.56501 1.00000
  Pt4 Pt 0.43499 0.50000 0.00000 1.00000
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