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Pr2Sc3Ga4

Alexandria ALEX

Alex-ID: agm005682947 · Space group: P2_1/c (#14)

Basic Information

Formula
Pr2Sc3Ga4
Alex-ID
agm005682947
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
420.90
ų
Cell a
7.4629
Å
Cell b
7.7111
Å
Cell c
7.6952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc3Ga4
Pr
4.00 · 22.2%
Sc
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5922
eV/atom
Corrected total energy
-92.0192
eV
Raw total energy
-92.0192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pr2Sc3Ga4

Computed at

2023-06-28 05:17:06.047039

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: agm005682947).

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 agm005682947
data_agm005682947
_cell_length_a     7.46292
_cell_length_b     7.71110
_cell_length_c     7.69523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.11270
_cell_volume       420.89570
_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 0.57271 0.19191 0.32551 1.00000
  Pr2 Pr 0.92729 0.80809 0.82551 1.00000
  Pr3 Pr 0.42729 0.80809 0.67449 1.00000
  Pr4 Pr 0.07271 0.19191 0.17449 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.74922 0.24947 0.82605 1.00000
  Sc4 Sc 0.75078 0.75053 0.32605 1.00000
  Sc5 Sc 0.25078 0.75053 0.17395 1.00000
  Sc6 Sc 0.24922 0.24947 0.67395 1.00000
  Ga1 Ga 0.87001 0.08165 0.53780 1.00000
  Ga2 Ga 0.62999 0.91835 0.03780 1.00000
  Ga3 Ga 0.12999 0.91835 0.46220 1.00000
  Ga4 Ga 0.37001 0.08165 0.96220 1.00000
  Ga5 Ga 0.87253 0.49908 0.12087 1.00000
  Ga6 Ga 0.62747 0.50092 0.62087 1.00000
  Ga7 Ga 0.12747 0.50092 0.87913 1.00000
  Ga8 Ga 0.37253 0.49908 0.37913 1.00000
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