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Pr(GaRe)2

Alexandria ALEX

Alex-ID: agm013887828 · Space group: Imma (#74)

Basic Information

Formula
Pr(GaRe)2
Alex-ID
agm013887828
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
199.72
ų
Cell a
11.4054
Å
Cell b
11.4054
Å
Cell c
11.4054
Å
α angle
158.55
°
β angle
158.38
°
γ angle
30.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(GaRe)2
Pr
2.00 · 20.0%
Ga
4.00 · 40.0%
Re
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.3334
eV/atom
Corrected total energy
-74.8116
eV
Raw total energy
-74.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_186_spg74

Decomposition

PrGa2 Re

Computed at

2024-09-13 16:46:50.826955

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: agm013887828).

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 agm013887828
data_agm013887828
_cell_length_a     11.40543
_cell_length_b     11.40543
_cell_length_c     11.40543
_cell_angle_alpha  158.55440
_cell_angle_beta   158.38183
_cell_angle_gamma  30.63568
_cell_volume       199.71958
_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 0.65394 0.90394 0.75000 1.00000
  Pr2 Pr 0.34606 0.09606 0.25000 1.00000
  Ga1 Ga 0.77647 0.52647 0.25000 1.00000
  Ga2 Ga 0.22353 0.47353 0.75000 1.00000
  Ga3 Ga 0.10742 0.35742 0.75000 1.00000
  Ga4 Ga 0.89258 0.64258 0.25000 1.00000
  Re1 Re 0.96675 0.21675 0.75000 1.00000
  Re2 Re 0.53260 0.28260 0.25000 1.00000
  Re3 Re 0.03325 0.78325 0.25000 1.00000
  Re4 Re 0.46740 0.71740 0.75000 1.00000
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