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Pr2Si3Pt5

Alexandria ALEX

Alex-ID: agm005609784 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr2Si3Pt5
Alex-ID
agm005609784
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
377.85
ų
Cell a
4.1424
Å
Cell b
6.8489
Å
Cell c
13.4785
Å
α angle
90.00
°
β angle
98.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si3Pt5
Pr
4.00 · 20.0%
Si
6.00 · 30.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.8687
eV/atom
Corrected total energy
-129.9290
eV
Raw total energy
-129.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0978
eV
DOS at Fermi level
9.8431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

PrSiPt3 Pr(SiPt)2

Computed at

2023-06-25 09:17:12.679491

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: agm005609784).

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 agm005609784
data_agm005609784
_cell_length_a     4.14239
_cell_length_b     6.84891
_cell_length_c     13.47851
_cell_angle_alpha  90.00000
_cell_angle_beta   98.83946
_cell_angle_gamma  90.00000
_cell_volume       377.85489
_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 0.47955 0.77010 0.95910 1.00000
  Pr2 Pr 0.17400 0.76867 0.34800 1.00000
  Pr3 Pr 0.82600 0.26867 0.65200 1.00000
  Pr4 Pr 0.52045 0.27010 0.04090 1.00000
  Si1 Si 0.78407 0.69869 0.56815 1.00000
  Si2 Si 0.61255 0.51129 0.22511 1.00000
  Si3 Si 0.06154 0.98825 0.12307 1.00000
  Si4 Si 0.21593 0.19869 0.43185 1.00000
  Si5 Si 0.93846 0.48825 0.87693 1.00000
  Si6 Si 0.38745 0.01129 0.77489 1.00000
  Pt1 Pt 0.41079 0.36140 0.82158 1.00000
  Pt2 Pt 0.26309 0.51005 0.52618 1.00000
  Pt3 Pt 0.73691 0.01005 0.47382 1.00000
  Pt4 Pt 0.12355 0.26475 0.24710 1.00000
  Pt5 Pt 0.30401 0.89342 0.60801 1.00000
  Pt6 Pt 0.93799 0.09820 0.87599 1.00000
  Pt7 Pt 0.69599 0.39342 0.39199 1.00000
  Pt8 Pt 0.87645 0.76475 0.75290 1.00000
  Pt9 Pt 0.06201 0.59820 0.12401 1.00000
  Pt10 Pt 0.58921 0.86140 0.17842 1.00000
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