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Pr3Si3Au

Alexandria ALEX

Alex-ID: agm044205230 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Si3Au
Alex-ID
agm044205230
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.43
ų
Cell a
5.9900
Å
Cell b
5.9900
Å
Cell c
14.6252
Å
α angle
70.63
°
β angle
109.37
°
γ angle
136.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Si3Au
Pr
6.00 · 42.9%
Si
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.7492
eV/atom
Corrected total energy
-78.2857
eV
Raw total energy
-78.2857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.8758
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_530_spg12

Decomposition

Pr2Si3Au PrSi PrAu

Computed at

2025-03-07 12:46:35

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: agm044205230).

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 agm044205230
data_agm044205230
_cell_length_a     5.99002
_cell_length_b     5.99002
_cell_length_c     14.62522
_cell_angle_alpha  70.62548
_cell_angle_beta   109.37452
_cell_angle_gamma  136.82436
_cell_volume       335.42992
_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 0.80929 0.19071 0.39116 1.00000
  Pr2 Pr 0.19071 0.80929 0.60884 1.00000
  Pr3 Pr 0.54884 0.45116 0.78588 1.00000
  Pr4 Pr 0.45116 0.54884 0.21412 1.00000
  Pr5 Pr 0.67507 0.32493 0.07403 1.00000
  Pr6 Pr 0.32493 0.67507 0.92597 1.00000
  Si1 Si 0.54423 0.45577 0.43786 1.00000
  Si2 Si 0.45577 0.54423 0.56214 1.00000
  Si3 Si 0.96697 0.03303 0.07341 1.00000
  Si4 Si 0.03303 0.96697 0.92659 1.00000
  Si5 Si 0.83147 0.16853 0.77880 1.00000
  Si6 Si 0.16853 0.83147 0.22120 1.00000
  Au1 Au 0.90963 0.09037 0.62824 1.00000
  Au2 Au 0.09037 0.90963 0.37176 1.00000
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