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PrSi2Au3

Alexandria ALEX

Alex-ID: agm005669727 · Space group: C2/m (#12)

Basic Information

Formula
PrSi2Au3
Alex-ID
agm005669727
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.46
ų
Cell a
4.3210
Å
Cell b
7.6084
Å
Cell c
8.2359
Å
α angle
114.24
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSi2Au3
Pr
2.00 · 16.7%
Si
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.4987
eV/atom
Corrected total energy
-56.9086
eV
Raw total energy
-56.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Pr(SiAu)2 Pr(SiAu2)2

Computed at

2023-08-24 22:47:20.327850

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: agm005669727).

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 agm005669727
data_agm005669727
_cell_length_a     4.32103
_cell_length_b     7.60844
_cell_length_c     8.23588
_cell_angle_alpha  114.23677
_cell_angle_beta   105.20833
_cell_angle_gamma  90.00000
_cell_volume       236.46124
_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 0.15055 0.07261 0.30111 1.00000
  Pr2 Pr 0.84945 0.92739 0.69889 1.00000
  Si1 Si 0.51340 0.16307 0.02680 1.00000
  Si2 Si 0.48660 0.83693 0.97320 1.00000
  Si3 Si 0.18953 0.68919 0.37907 1.00000
  Si4 Si 0.81047 0.31081 0.62093 1.00000
  Au1 Au 0.68216 0.41209 0.36432 1.00000
  Au2 Au 0.04091 0.36000 0.08182 1.00000
  Au3 Au 0.38144 0.26816 0.76287 1.00000
  Au4 Au 0.61856 0.73184 0.23713 1.00000
  Au5 Au 0.95909 0.64000 0.91818 1.00000
  Au6 Au 0.31784 0.58791 0.63568 1.00000
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