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PrGa3Ir2

Alexandria ALEX

Alex-ID: agm005703390 · Space group: C2/m (#12)

Basic Information

Formula
PrGa3Ir2
Alex-ID
agm005703390
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.37
ų
Cell a
4.1509
Å
Cell b
8.5403
Å
Cell c
9.9668
Å
α angle
103.69
°
β angle
90.00
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGa3Ir2
Pr
3.00 · 16.7%
Ga
9.00 · 50.0%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.6177
eV/atom
Corrected total energy
-105.9010
eV
Raw total energy
-105.9010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
9.2946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Pr2Ga5Ir3 PrGa2Ir3 Ga5Ir3

Computed at

2023-08-18 00:57:09.121129

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: agm005703390).

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 agm005703390
data_agm005703390
_cell_length_a     4.15088
_cell_length_b     8.54031
_cell_length_c     9.96677
_cell_angle_alpha  103.69317
_cell_angle_beta   90.00000
_cell_angle_gamma  104.06469
_cell_volume       332.36608
_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 0.14856 0.29712 0.69968 1.00000
  Pr2 Pr 0.85144 0.70288 0.30032 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.05428 0.10856 0.36304 1.00000
  Ga2 Ga 0.94572 0.89144 0.63696 1.00000
  Ga3 Ga 0.22226 0.44453 0.36239 1.00000
  Ga4 Ga 0.77774 0.55547 0.63761 1.00000
  Ga5 Ga 0.64429 0.28859 0.19023 1.00000
  Ga6 Ga 0.35571 0.71141 0.80977 1.00000
  Ga7 Ga 0.50000 0.00000 0.50000 1.00000
  Ga8 Ga 0.35269 0.70537 0.06493 1.00000
  Ga9 Ga 0.64731 0.29463 0.93507 1.00000
  Ir1 Ir 0.20585 0.41170 0.08783 1.00000
  Ir2 Ir 0.79415 0.58830 0.91217 1.00000
  Ir3 Ir 0.49329 0.98657 0.22984 1.00000
  Ir4 Ir 0.50671 0.01343 0.77016 1.00000
  Ir5 Ir 0.35409 0.70818 0.55382 1.00000
  Ir6 Ir 0.64591 0.29182 0.44618 1.00000
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