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PrTiGaIr2

Alexandria ALEX

Alex-ID: agm005017519 · Space group: I-4m2 (#119)

Basic Information

Formula
PrTiGaIr2
Alex-ID
agm005017519
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
97.10
ų
Cell a
4.0894
Å
Cell b
4.0894
Å
Cell c
6.4865
Å
α angle
108.37
°
β angle
108.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTiGaIr2
Pr
1.00 · 20.0%
Ti
1.00 · 20.0%
Ga
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.7568
eV/atom
Corrected total energy
-37.2143
eV
Raw total energy
-37.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PrGaIr TiIr

Computed at

2022-07-05 04:44:40.936163

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: agm005017519).

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 agm005017519
data_agm005017519
_cell_length_a     4.08936
_cell_length_b     4.08936
_cell_length_c     6.48647
_cell_angle_alpha  108.37425
_cell_angle_beta   108.37425
_cell_angle_gamma  90.00000
_cell_volume       97.09764
_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
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.61445 0.61445 0.22890 1.00000
  Ir2 Ir 0.38555 0.38555 0.77110 1.00000
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