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SrPr2Au3

Alexandria ALEX

Alex-ID: agm012147299 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
SrPr2Au3
Alex-ID
agm012147299
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
642.83
ų
Cell a
6.5219
Å
Cell b
6.5219
Å
Cell c
15.9787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr2Au3
Sr
4.00 · 16.7%
Pr
8.00 · 33.3%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.7374
eV/atom
Corrected total energy
-102.0562
eV
Raw total energy
-102.0562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
18.0916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2475_spg14

Decomposition

PrAu SrAu

Computed at

2025-04-14 08:56:05

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: agm012147299).

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 agm012147299
data_agm012147299
_cell_length_a     6.52193
_cell_length_b     6.52193
_cell_length_c     15.97873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.94988
_cell_volume       642.82898
_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
  Sr1 Sr 0.61976 0.38024 0.58092 1.00000
  Sr2 Sr 0.11976 0.88024 0.91908 1.00000
  Sr3 Sr 0.88024 0.11976 0.08092 1.00000
  Sr4 Sr 0.38024 0.61976 0.41908 1.00000
  Pr1 Pr 0.62867 0.37133 0.25284 1.00000
  Pr2 Pr 0.12867 0.87133 0.24716 1.00000
  Pr3 Pr 0.62710 0.37290 0.91779 1.00000
  Pr4 Pr 0.12710 0.87290 0.58221 1.00000
  Pr5 Pr 0.87290 0.12710 0.41779 1.00000
  Pr6 Pr 0.37290 0.62710 0.08221 1.00000
  Pr7 Pr 0.87133 0.12867 0.75284 1.00000
  Pr8 Pr 0.37133 0.62867 0.74716 1.00000
  Au1 Au 0.85595 0.60510 0.08939 1.00000
  Au2 Au 0.35595 0.10510 0.41061 1.00000
  Au3 Au 0.89490 0.64405 0.41061 1.00000
  Au4 Au 0.39490 0.14405 0.08939 1.00000
  Au5 Au 0.87076 0.62924 0.75000 1.00000
  Au6 Au 0.37076 0.12924 0.75000 1.00000
  Au7 Au 0.62924 0.87076 0.25000 1.00000
  Au8 Au 0.12924 0.37076 0.25000 1.00000
  Au9 Au 0.60510 0.85595 0.91061 1.00000
  Au10 Au 0.10510 0.35595 0.58939 1.00000
  Au11 Au 0.64405 0.89490 0.58939 1.00000
  Au12 Au 0.14405 0.39490 0.91061 1.00000
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