Navigation

HEAS Data Platform · Materials Science Database

Pr4Si3Pt

Alexandria ALEX

Alex-ID: agm003553072 · Space group: Pmm2 (#25)

Basic Information

Formula
Pr4Si3Pt
Alex-ID
agm003553072
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
200.08
ų
Cell a
4.3873
Å
Cell b
4.0589
Å
Cell c
11.2356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Si3Pt
Pr
4.00 · 50.0%
Si
3.00 · 37.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.7917
eV/atom
Corrected total energy
-47.8266
eV
Raw total energy
-47.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
7.7607
Total magnetisation
0.4300
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

PrSi PrPt

Computed at

2022-03-23 02:17:25.982123

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: agm003553072).

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 agm003553072
data_agm003553072
_cell_length_a     4.38729
_cell_length_b     4.05894
_cell_length_c     11.23563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.08152
_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 0.50000 0.50000 0.35716 1.00000
  Pr2 Pr 0.00000 0.50000 0.85830 1.00000
  Pr3 Pr 0.00000 0.00000 0.13564 1.00000
  Pr4 Pr 0.50000 0.00000 0.64318 1.00000
  Si1 Si 0.00000 0.50000 0.56855 1.00000
  Si2 Si 0.00000 0.00000 0.43498 1.00000
  Si3 Si 0.50000 0.00000 0.92912 1.00000
  Pt1 Pt 0.50000 0.50000 0.07307 1.00000
Get direct link