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PrAu3

Alexandria ALEX

Alex-ID: agm002234835 · Space group: R-3m (#166)

Basic Information

Formula
PrAu3
Alex-ID
agm002234835
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
264.31
ų
Cell a
5.7087
Å
Cell b
5.7088
Å
Cell c
9.9548
Å
α angle
73.13
°
β angle
73.13
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAu3
Pr
3.00 · 25.0%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-49.8232
eV
Raw total energy
-49.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
11.1396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

PrAu2 Pr14Au51

Computed at

2018-07-22 13:23:05

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: agm002234835).

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 agm002234835
data_agm002234835
_cell_length_a     5.70874
_cell_length_b     5.70875
_cell_length_c     9.95480
_cell_angle_alpha  73.13418
_cell_angle_beta   73.13402
_cell_angle_gamma  59.83432
_cell_volume       264.30889
_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 0.14214 0.14214 0.57384 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.85786 0.85786 0.42616 1.00000
  Au1 Au 0.91838 0.41398 0.25428 1.00000
  Au2 Au 0.41361 0.41361 0.25448 1.00000
  Au3 Au 0.58601 0.08162 0.74572 1.00000
  Au4 Au 0.08162 0.58602 0.74572 1.00000
  Au5 Au 0.41399 0.91838 0.25428 1.00000
  Au6 Au 0.58639 0.58639 0.74552 1.00000
  Au7 Au 0.33334 0.33335 0.00174 1.00000
  Au8 Au 0.66666 0.66665 0.99826 1.00000
  Au9 Au 0.50000 0.50000 0.50000 1.00000
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