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Pr2Ga3Au

Alexandria ALEX

Alex-ID: agm016407520 · Space group: Cm (#8)

Basic Information

Formula
Pr2Ga3Au
Alex-ID
agm016407520
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.93
ų
Cell a
5.8532
Å
Cell b
5.8532
Å
Cell c
7.5623
Å
α angle
50.60
°
β angle
129.40
°
γ angle
133.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga3Au
Pr
2.00 · 33.3%
Ga
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.7054
eV/atom
Corrected total energy
-26.1659
eV
Raw total energy
-26.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1650
eV
DOS at Fermi level
2.8218
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

PrGaAu PrGa2

Computed at

2025-04-15 05:37:30

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: agm016407520).

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 agm016407520
data_agm016407520
_cell_length_a     5.85324
_cell_length_b     5.85324
_cell_length_c     7.56233
_cell_angle_alpha  50.59945
_cell_angle_beta   129.40055
_cell_angle_gamma  133.47197
_cell_volume       135.92927
_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 0.46529 0.53471 0.71269 1.00000
  Pr2 Pr 0.53656 0.46344 0.29211 1.00000
  Ga1 Ga 0.16480 0.83520 0.71358 1.00000
  Ga2 Ga 0.16099 0.83901 0.10594 1.00000
  Ga3 Ga 0.83814 0.16186 0.88867 1.00000
  Au1 Au 0.83175 0.16825 0.28700 1.00000
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