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Pr2HfIr3

Alexandria ALEX

Alex-ID: agm032304678 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2HfIr3
Alex-ID
agm032304678
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.79
ų
Cell a
5.3861
Å
Cell b
5.3861
Å
Cell c
5.3861
Å
α angle
65.54
°
β angle
65.54
°
γ angle
65.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HfIr3
Pr
2.00 · 33.3%
Hf
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7431
eV/atom
Corrected total energy
-50.5628
eV
Raw total energy
-50.5628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pr2HfIr3

Computed at

2025-04-13 17:09:43

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: agm032304678).

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 agm032304678
data_agm032304678
_cell_length_a     5.38614
_cell_length_b     5.38614
_cell_length_c     5.38614
_cell_angle_alpha  65.53786
_cell_angle_beta   65.53786
_cell_angle_gamma  65.53786
_cell_volume       123.78634
_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 0.37540 0.37540 0.37540 1.00000
  Pr2 Pr 0.62460 0.62460 0.62460 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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