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Pr2Ga3

Alexandria ALEX

Alex-ID: agm005530293 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Ga3
Alex-ID
agm005530293
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
248.01
ų
Cell a
4.4010
Å
Cell b
4.2648
Å
Cell c
13.3958
Å
α angle
90.00
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga3
Pr
4.00 · 40.0%
Ga
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.6465
eV/atom
Corrected total energy
-43.7767
eV
Raw total energy
-43.7767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.7136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_167_spg63

Decomposition

PrGa PrGa2

Computed at

2023-05-26 23:25:25.130834

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: agm005530293).

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 agm005530293
data_agm005530293
_cell_length_a     4.40095
_cell_length_b     4.26482
_cell_length_c     13.39582
_cell_angle_alpha  90.00000
_cell_angle_beta   99.45459
_cell_angle_gamma  90.00000
_cell_volume       248.01432
_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 0.29728 0.75000 0.59456 1.00000
  Pr2 Pr 0.70272 0.25000 0.40544 1.00000
  Pr3 Pr 0.57170 0.75000 0.14340 1.00000
  Pr4 Pr 0.42830 0.25000 0.85660 1.00000
  Ga1 Ga 0.17151 0.75000 0.34302 1.00000
  Ga2 Ga 0.82849 0.25000 0.65698 1.00000
  Ga3 Ga 0.88245 0.75000 0.76491 1.00000
  Ga4 Ga 0.11755 0.25000 0.23509 1.00000
  Ga5 Ga 0.02343 0.25000 0.04687 1.00000
  Ga6 Ga 0.97657 0.75000 0.95313 1.00000
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