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PrAg5Au7

Alexandria ALEX

Alex-ID: agm003679656 · Space group: Imm2 (#44)

Basic Information

Formula
PrAg5Au7
Alex-ID
agm003679656
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
255.45
ų
Cell a
5.6087
Å
Cell b
7.3250
Å
Cell c
7.3249
Å
α angle
81.85
°
β angle
67.13
°
γ angle
67.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAg5Au7
Pr
1.00 · 7.7%
Ag
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-44.1199
eV
Raw total energy
-44.1199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

AgAu Ag2Au Pr14Au51

Computed at

2022-04-10 05:43:35.931575

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: agm003679656).

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 agm003679656
data_agm003679656
_cell_length_a     5.60873
_cell_length_b     7.32500
_cell_length_c     7.32495
_cell_angle_alpha  81.85481
_cell_angle_beta   67.12572
_cell_angle_gamma  67.12590
_cell_volume       255.45198
_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 0.99224 0.00876 0.00876 1.00000
  Ag1 Ag 0.50082 0.00042 0.49921 1.00000
  Ag2 Ag 0.00151 0.99726 0.49763 1.00000
  Ag3 Ag 0.50082 0.49921 0.00042 1.00000
  Ag4 Ag 0.00151 0.49763 0.99726 1.00000
  Ag5 Ag 0.73160 0.77004 0.77007 1.00000
  Au1 Au 0.64655 0.35172 0.35171 1.00000
  Au2 Au 0.34296 0.66197 0.66197 1.00000
  Au3 Au 0.99847 0.34316 0.65290 1.00000
  Au4 Au 0.99846 0.65291 0.34316 1.00000
  Au5 Au 0.27718 0.22137 0.22134 1.00000
  Au6 Au 0.50395 0.79586 0.19968 1.00000
  Au7 Au 0.50393 0.19970 0.79588 1.00000
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