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Pr(GaIr)2

Alexandria ALEX

Alex-ID: agm014166593 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(GaIr)2
Alex-ID
agm014166593
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.26
ų
Cell a
5.9375
Å
Cell b
5.9375
Å
Cell c
5.9375
Å
α angle
137.55
°
β angle
137.55
°
γ angle
61.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(GaIr)2
Pr
1.00 · 20.0%
Ga
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.6955
eV/atom
Corrected total energy
-32.0419
eV
Raw total energy
-32.0419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Pr(GaIr)2

Computed at

2024-12-26 20:31:58

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: agm014166593).

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 agm014166593
data_agm014166593
_cell_length_a     5.93749
_cell_length_b     5.93749
_cell_length_c     5.93749
_cell_angle_alpha  137.55015
_cell_angle_beta   137.55015
_cell_angle_gamma  61.59267
_cell_volume       94.26445
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.62617 0.62617 0.00000 1.00000
  Ga2 Ga 0.37383 0.37383 0.00000 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
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