Navigation

HEAS Data Platform · Materials Science Database

Pr3(Ga2Ru)2

Alexandria ALEX

Alex-ID: agm003338366 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Ga2Ru)2
Alex-ID
agm003338366
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.90
ų
Cell a
4.5434
Å
Cell b
5.7551
Å
Cell c
8.4982
Å
α angle
103.05
°
β angle
90.00
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Ga2Ru)2
Pr
3.00 · 33.3%
Ga
4.00 · 44.4%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.5203
eV/atom
Corrected total energy
-49.7035
eV
Raw total energy
-49.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

PrGaRu PrGa2

Computed at

2022-01-27 04:15:36.982901

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: agm003338366).

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 agm003338366
data_agm003338366
_cell_length_a     4.54344
_cell_length_b     5.75507
_cell_length_c     8.49821
_cell_angle_alpha  103.05182
_cell_angle_beta   90.00000
_cell_angle_gamma  113.24935
_cell_volume       197.90218
_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 0.62201 0.24403 0.69560 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.37799 0.75597 0.30440 1.00000
  Ga1 Ga 0.71762 0.43524 0.07989 1.00000
  Ga2 Ga 0.28238 0.56476 0.92011 1.00000
  Ga3 Ga 0.89881 0.79763 0.58927 1.00000
  Ga4 Ga 0.10119 0.20237 0.41073 1.00000
  Ru1 Ru 0.68496 0.36992 0.36220 1.00000
  Ru2 Ru 0.31504 0.63008 0.63780 1.00000
Get direct link