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Pr5Ag2Au5

Alexandria ALEX

Alex-ID: agm005666238 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Ag2Au5
Alex-ID
agm005666238
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.13
ų
Cell a
4.2890
Å
Cell b
8.6081
Å
Cell c
8.9881
Å
α angle
90.84
°
β angle
76.20
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ag2Au5
Pr
5.00 · 41.7%
Ag
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.6004
eV/atom
Corrected total energy
-53.2143
eV
Raw total energy
-53.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
7.2914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

PrAgAu PrAu

Computed at

2023-06-18 20:44:28.011270

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: agm005666238).

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 agm005666238
data_agm005666238
_cell_length_a     4.28903
_cell_length_b     8.60809
_cell_length_c     8.98807
_cell_angle_alpha  90.84053
_cell_angle_beta   76.19633
_cell_angle_gamma  75.57409
_cell_volume       311.12773
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.68584 0.72155 0.90676 1.00000
  Pr3 Pr 0.38044 0.92055 0.31857 1.00000
  Pr4 Pr 0.61956 0.07945 0.68143 1.00000
  Pr5 Pr 0.31416 0.27845 0.09324 1.00000
  Ag1 Ag 0.37873 0.48227 0.76028 1.00000
  Ag2 Ag 0.62127 0.51773 0.23972 1.00000
  Au1 Au 0.71667 0.20763 0.35903 1.00000
  Au2 Au 0.92826 0.30144 0.84204 1.00000
  Au3 Au 0.07174 0.69856 0.15796 1.00000
  Au4 Au 0.28333 0.79237 0.64097 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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