Navigation

HEAS Data Platform · Materials Science Database

Pr2SiIr3

Alexandria ALEX

Alex-ID: agm002355985 · Space group: R-3m (#166)

Basic Information

Formula
Pr2SiIr3
Alex-ID
agm002355985
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.50
ų
Cell a
5.2095
Å
Cell b
5.2095
Å
Cell c
5.2095
Å
α angle
65.78
°
β angle
65.78
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SiIr3
Pr
2.00 · 33.3%
Si
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.7530
eV/atom
Corrected total energy
-46.0920
eV
Raw total energy
-46.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PrSiIr2 Pr5Ir3 PrIr2

Computed at

2019-02-05 09:14:38

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: agm002355985).

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 agm002355985
data_agm002355985
_cell_length_a     5.20954
_cell_length_b     5.20954
_cell_length_c     5.20954
_cell_angle_alpha  65.78065
_cell_angle_beta   65.78065
_cell_angle_gamma  65.78065
_cell_volume       112.50496
_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 0.62432 0.62432 0.62432 1.00000
  Pr2 Pr 0.37568 0.37568 0.37568 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
Get direct link