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Pr2Ga6Ge3Au2

Alexandria ALEX

Alex-ID: agm009175178 · Space group: I4mm (#107)

Basic Information

Formula
Pr2Ga6Ge3Au2
Alex-ID
agm009175178
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
271.31
ų
Cell a
13.1794
Å
Cell b
13.1794
Å
Cell c
13.1794
Å
α angle
159.86
°
β angle
159.86
°
γ angle
28.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ga6Ge3Au2
Pr
2.00 · 15.4%
Ga
6.00 · 46.2%
Ge
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.3757
eV/atom
Corrected total energy
-53.0341
eV
Raw total energy
-53.0341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
4.8035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

PrGa3Au Ge

Computed at

2024-04-13 08:42:30

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: agm009175178).

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 agm009175178
data_agm009175178
_cell_length_a     13.17942
_cell_length_b     13.17942
_cell_length_c     13.17942
_cell_angle_alpha  159.85823
_cell_angle_beta   159.85823
_cell_angle_gamma  28.63541
_cell_volume       271.30540
_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 0.14450 0.14450 0.00000 1.00000
  Pr2 Pr 0.85133 0.85133 0.00000 1.00000
  Ga1 Ga 0.05457 0.55457 0.50000 1.00000
  Ga2 Ga 0.55457 0.05457 0.50000 1.00000
  Ga3 Ga 0.94592 0.44592 0.50000 1.00000
  Ga4 Ga 0.44592 0.94592 0.50000 1.00000
  Ga5 Ga 0.25139 0.75139 0.50000 1.00000
  Ga6 Ga 0.75139 0.25139 0.50000 1.00000
  Ge1 Ge 0.39533 0.39533 0.00000 1.00000
  Ge2 Ge 0.70329 0.70329 0.00000 1.00000
  Ge3 Ge 0.29882 0.29882 0.00000 1.00000
  Au1 Au 0.99827 0.99827 0.00000 1.00000
  Au2 Au 0.60469 0.60469 0.00000 1.00000
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