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Pr6Ga2Au

Alexandria ALEX

Alex-ID: agm005702239 · Space group: Immm (#71)

Basic Information

Formula
Pr6Ga2Au
Alex-ID
agm005702239
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
538.93
ų
Cell a
8.8843
Å
Cell b
8.8843
Å
Cell c
8.8843
Å
α angle
106.89
°
β angle
111.40
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ga2Au
Pr
12.00 · 66.7%
Ga
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.3940
eV/atom
Corrected total energy
-83.1717
eV
Raw total energy
-83.1717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
19.5361
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pr5Ga3 Pr2Au Pr

Computed at

2023-07-07 05:08:14.586692

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: agm005702239).

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 agm005702239
data_agm005702239
_cell_length_a     8.88429
_cell_length_b     8.88429
_cell_length_c     8.88429
_cell_angle_alpha  106.89248
_cell_angle_beta   111.40264
_cell_angle_gamma  110.15150
_cell_volume       538.93407
_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 0.44099 0.26688 0.17411 1.00000
  Pr2 Pr 0.55901 0.73312 0.82589 1.00000
  Pr3 Pr 0.90723 0.73312 0.17411 1.00000
  Pr4 Pr 0.09277 0.26688 0.82589 1.00000
  Pr5 Pr 0.19366 0.74422 0.93788 1.00000
  Pr6 Pr 0.80634 0.25578 0.06212 1.00000
  Pr7 Pr 0.80634 0.74422 0.55056 1.00000
  Pr8 Pr 0.19366 0.25578 0.44944 1.00000
  Pr9 Pr 0.29154 0.96373 0.67220 1.00000
  Pr10 Pr 0.70846 0.03627 0.32780 1.00000
  Pr11 Pr 0.70846 0.38066 0.67220 1.00000
  Pr12 Pr 0.29154 0.61934 0.32780 1.00000
  Ga1 Ga 0.50000 0.37822 0.87822 1.00000
  Ga2 Ga 0.50000 0.62179 0.12178 1.00000
  Ga3 Ga 0.35982 1.00000 0.35982 1.00000
  Ga4 Ga 0.64018 0.00000 0.64018 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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