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Pr3Ga6Au5

Alexandria ALEX

Alex-ID: agm005709097 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pr3Ga6Au5
Alex-ID
agm005709097
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
579.82
ų
Cell a
4.5178
Å
Cell b
9.6235
Å
Cell c
13.3362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga6Au5
Pr
6.00 · 21.4%
Ga
12.00 · 42.9%
Au
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.6285
eV/atom
Corrected total energy
-115.4271
eV
Raw total energy
-115.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
17.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Pr2Ga5Au3 PrGaAu Pr(GaAu)2

Computed at

2023-06-30 10:05:07.375660

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: agm005709097).

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 agm005709097
data_agm005709097
_cell_length_a     4.51785
_cell_length_b     9.62348
_cell_length_c     13.33617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.82201
_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 0.00000 0.25095 0.69642 1.00000
  Pr2 Pr 0.50000 0.74905 0.19642 1.00000
  Pr3 Pr 0.50000 0.74905 0.80358 1.00000
  Pr4 Pr 0.00000 0.24585 0.00000 1.00000
  Pr5 Pr 0.50000 0.75415 0.50000 1.00000
  Pr6 Pr 0.00000 0.25095 0.30358 1.00000
  Ga1 Ga 0.00000 0.97360 0.84921 1.00000
  Ga2 Ga 0.50000 0.02640 0.65079 1.00000
  Ga3 Ga 0.50000 0.38751 0.83429 1.00000
  Ga4 Ga 0.50000 0.54973 0.00000 1.00000
  Ga5 Ga 0.00000 0.45027 0.50000 1.00000
  Ga6 Ga 0.00000 0.61249 0.66571 1.00000
  Ga7 Ga 0.00000 0.61249 0.33429 1.00000
  Ga8 Ga 0.50000 0.94671 0.00000 1.00000
  Ga9 Ga 0.00000 0.97360 0.15079 1.00000
  Ga10 Ga 0.50000 0.38751 0.16571 1.00000
  Ga11 Ga 0.00000 0.05329 0.50000 1.00000
  Ga12 Ga 0.50000 0.02640 0.34921 1.00000
  Au1 Au 0.00000 0.52371 0.86524 1.00000
  Au2 Au 0.00000 0.88237 0.65454 1.00000
  Au3 Au 0.00000 0.77468 0.00000 1.00000
  Au4 Au 0.50000 0.47629 0.63476 1.00000
  Au5 Au 0.50000 0.22532 0.50000 1.00000
  Au6 Au 0.00000 0.52371 0.13476 1.00000
  Au7 Au 0.50000 0.47629 0.36524 1.00000
  Au8 Au 0.00000 0.88237 0.34546 1.00000
  Au9 Au 0.50000 0.11763 0.84546 1.00000
  Au10 Au 0.50000 0.11763 0.15454 1.00000
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