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Pr2Si3IrPt12

Alexandria ALEX

Alex-ID: agm004494792 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Si3IrPt12
Alex-ID
agm004494792
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.81
ų
Cell a
7.8376
Å
Cell b
7.8376
Å
Cell c
7.8376
Å
α angle
62.96
°
β angle
62.96
°
γ angle
62.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si3IrPt12
Pr
2.00 · 11.1%
Si
3.00 · 16.7%
Ir
1.00 · 5.6%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4163
eV/atom
Formation energy
-0.3425
eV/atom
Corrected total energy
-113.9185
eV
Raw total energy
-113.9185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

PrSiPt3 Pr3Si11Pt23 SiIrPt PrPt5

Computed at

2022-06-20 23:40:17.661557

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: agm004494792).

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 agm004494792
data_agm004494792
_cell_length_a     7.83762
_cell_length_b     7.83762
_cell_length_c     7.83762
_cell_angle_alpha  62.95863
_cell_angle_beta   62.95863
_cell_angle_gamma  62.95863
_cell_volume       362.80547
_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 0.61435 0.61435 0.61435 1.00000
  Pr2 Pr 0.38565 0.38565 0.38565 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.35466 0.35466 0.89735 1.00000
  Pt2 Pt 0.87367 0.87367 0.37998 1.00000
  Pt3 Pt 0.37998 0.87367 0.87367 1.00000
  Pt4 Pt 0.89735 0.35466 0.35466 1.00000
  Pt5 Pt 0.87367 0.37998 0.87367 1.00000
  Pt6 Pt 0.35466 0.89735 0.35466 1.00000
  Pt7 Pt 0.64534 0.64534 0.10265 1.00000
  Pt8 Pt 0.12633 0.12633 0.62002 1.00000
  Pt9 Pt 0.62002 0.12633 0.12633 1.00000
  Pt10 Pt 0.10265 0.64534 0.64534 1.00000
  Pt11 Pt 0.12633 0.62002 0.12633 1.00000
  Pt12 Pt 0.64534 0.10265 0.64534 1.00000
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