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Pr3IrSe2

Alexandria ALEX

Alex-ID: agm034952816 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr3IrSe2
Alex-ID
agm034952816
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.92
ų
Cell a
9.5187
Å
Cell b
9.5187
Å
Cell c
9.5187
Å
α angle
154.05
°
β angle
154.05
°
γ angle
37.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3IrSe2
Pr
3.00 · 50.0%
Ir
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.3955
eV/atom
Corrected total energy
-38.5671
eV
Raw total energy
-38.5671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.7247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pr6IrSe5 Pr5Ir3 PrIr2

Computed at

2025-04-13 17:36:56

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: agm034952816).

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 agm034952816
data_agm034952816
_cell_length_a     9.51870
_cell_length_b     9.51870
_cell_length_c     9.51870
_cell_angle_alpha  154.04930
_cell_angle_beta   154.04930
_cell_angle_gamma  37.02795
_cell_volume       164.91883
_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 0.00000 1.00000
  Pr2 Pr 0.15484 0.15484 1.00000 1.00000
  Pr3 Pr 0.84516 0.84516 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32760 0.32760 1.00000 1.00000
  Se2 Se 0.67240 0.67240 0.00000 1.00000
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