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Pr3Ag2Au

Alexandria ALEX

Alex-ID: agm016164041 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Ag2Au
Alex-ID
agm016164041
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
321.68
ų
Cell a
8.3758
Å
Cell b
8.3758
Å
Cell c
7.6497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ag2Au
Pr
6.00 · 50.0%
Ag
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-51.6445
eV
Raw total energy
-51.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.6506
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

PrAg PrAu

Computed at

2025-04-14 22:53:38

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: agm016164041).

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 agm016164041
data_agm016164041
_cell_length_a     8.37577
_cell_length_b     8.37577
_cell_length_c     7.64971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17150
_cell_volume       321.68259
_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 0.33138 0.66862 0.75598 1.00000
  Pr2 Pr 0.00000 0.00000 0.24806 1.00000
  Pr3 Pr 0.66862 0.33138 0.24402 1.00000
  Pr4 Pr 0.33138 0.66862 0.24402 1.00000
  Pr5 Pr 0.66862 0.33138 0.75598 1.00000
  Pr6 Pr 0.00000 0.00000 0.75194 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83341 0.16659 0.50000 1.00000
  Ag4 Ag 0.16659 0.83341 0.50000 1.00000
  Au1 Au 0.83887 0.16113 0.00000 1.00000
  Au2 Au 0.16113 0.83887 0.00000 1.00000
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