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Pr2Ag2Au

Alexandria ALEX

Alex-ID: agm003403243 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ag2Au
Alex-ID
agm003403243
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.63
ų
Cell a
4.2089
Å
Cell b
5.8439
Å
Cell c
11.4926
Å
α angle
92.10
°
β angle
79.45
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ag2Au
Pr
4.00 · 40.0%
Ag
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.4233
eV/atom
Corrected total energy
-41.3282
eV
Raw total energy
-41.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
5.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

PrAg2 PrAu

Computed at

2022-02-09 16:15:41.232750

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: agm003403243).

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 agm003403243
data_agm003403243
_cell_length_a     4.20894
_cell_length_b     5.84394
_cell_length_c     11.49256
_cell_angle_alpha  92.09975
_cell_angle_beta   79.44869
_cell_angle_gamma  68.89294
_cell_volume       257.62891
_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 0.66793 0.32790 0.33624 1.00000
  Pr2 Pr 0.92744 0.25726 0.88786 1.00000
  Pr3 Pr 0.33207 0.67210 0.66376 1.00000
  Pr4 Pr 0.07256 0.74274 0.11214 1.00000
  Ag1 Ag 0.10441 0.24777 0.54342 1.00000
  Ag2 Ag 0.64313 0.82050 0.89323 1.00000
  Ag3 Ag 0.89559 0.75223 0.45658 1.00000
  Ag4 Ag 0.35687 0.17950 0.10677 1.00000
  Au1 Au 0.60540 0.10027 0.68892 1.00000
  Au2 Au 0.39460 0.89973 0.31108 1.00000
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