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Pr3ScGa3

Alexandria ALEX

Alex-ID: agm003545113 · Space group: C2/m (#12)

Basic Information

Formula
Pr3ScGa3
Alex-ID
agm003545113
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.71
ų
Cell a
7.3163
Å
Cell b
7.3163
Å
Cell c
7.4357
Å
α angle
90.97
°
β angle
90.97
°
γ angle
102.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ScGa3
Pr
6.00 · 42.9%
Sc
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-0.3344
eV/atom
Corrected total energy
-64.2245
eV
Raw total energy
-64.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
11.8814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_302_spg12

Decomposition

Pr2Sc3Ga4 Pr5Ga3 PrGa

Computed at

2022-04-04 07:37:57.887666

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: agm003545113).

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 agm003545113
data_agm003545113
_cell_length_a     7.31632
_cell_length_b     7.31632
_cell_length_c     7.43567
_cell_angle_alpha  90.96522
_cell_angle_beta   90.96522
_cell_angle_gamma  102.97740
_cell_volume       387.71212
_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 0.64615 0.64615 0.33794 1.00000
  Pr2 Pr 0.14629 0.85371 0.50000 1.00000
  Pr3 Pr 0.85371 0.14629 0.50000 1.00000
  Pr4 Pr 0.25256 0.74744 0.00000 1.00000
  Pr5 Pr 0.74744 0.25256 0.00000 1.00000
  Pr6 Pr 0.35385 0.35385 0.66206 1.00000
  Sc1 Sc 0.74074 0.74074 0.85001 1.00000
  Sc2 Sc 0.25926 0.25926 0.14999 1.00000
  Ga1 Ga 0.93494 0.93494 0.15244 1.00000
  Ga2 Ga 0.93591 0.51624 0.68166 1.00000
  Ga3 Ga 0.51624 0.93591 0.68166 1.00000
  Ga4 Ga 0.06409 0.48376 0.31834 1.00000
  Ga5 Ga 0.48376 0.06409 0.31834 1.00000
  Ga6 Ga 0.06506 0.06506 0.84756 1.00000
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