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Pr3(Cu2Au)2

Alexandria ALEX

Alex-ID: agm005606221 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Cu2Au)2
Alex-ID
agm005606221
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.15
ų
Cell a
4.4423
Å
Cell b
5.8764
Å
Cell c
8.5758
Å
α angle
108.17
°
β angle
90.00
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Cu2Au)2
Pr
3.00 · 33.3%
Cu
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.3902
eV/atom
Corrected total energy
-41.0578
eV
Raw total energy
-41.0577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

PrCu5 PrCu2 PrAu

Computed at

2023-06-26 23:37:44.117789

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: agm005606221).

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 agm005606221
data_agm005606221
_cell_length_a     4.44225
_cell_length_b     5.87642
_cell_length_c     8.57582
_cell_angle_alpha  108.16655
_cell_angle_beta   90.00000
_cell_angle_gamma  112.20817
_cell_volume       195.15419
_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 0.66333 0.32666 0.67067 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33667 0.67334 0.32933 1.00000
  Cu1 Cu 0.72860 0.45720 0.04985 1.00000
  Cu2 Cu 0.27140 0.54280 0.95015 1.00000
  Cu3 Cu 0.94461 0.88923 0.60235 1.00000
  Cu4 Cu 0.05539 0.11077 0.39765 1.00000
  Au1 Au 0.61602 0.23203 0.27840 1.00000
  Au2 Au 0.38398 0.76797 0.72160 1.00000
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