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Pr3Ge3Au8

Alexandria ALEX

Alex-ID: agm005685249 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ge3Au8
Alex-ID
agm005685249
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.65
ų
Cell a
4.7252
Å
Cell b
8.7789
Å
Cell c
8.4980
Å
α angle
63.90
°
β angle
73.86
°
γ angle
74.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ge3Au8
Pr
3.00 · 21.4%
Ge
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.5773
eV/atom
Corrected total energy
-62.5057
eV
Raw total energy
-62.5057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Pr(GeAu)2 Pr14Au51 PrGeAu

Computed at

2023-06-29 10:01:38.527811

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: agm005685249).

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 agm005685249
data_agm005685249
_cell_length_a     4.72521
_cell_length_b     8.77891
_cell_length_c     8.49795
_cell_angle_alpha  63.89974
_cell_angle_beta   73.85790
_cell_angle_gamma  74.38792
_cell_volume       299.64962
_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 0.29611 0.71337 0.69441 1.00000
  Pr2 Pr 0.70389 0.28663 0.30559 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.66541 0.68780 0.98138 1.00000
  Ge3 Ge 0.33459 0.31220 0.01862 1.00000
  Au1 Au 0.13258 0.15752 0.57732 1.00000
  Au2 Au 0.86742 0.84248 0.42268 1.00000
  Au3 Au 0.85568 0.42417 0.86447 1.00000
  Au4 Au 0.14432 0.57583 0.13553 1.00000
  Au5 Au 0.50641 0.67127 0.31592 1.00000
  Au6 Au 0.49359 0.32873 0.68408 1.00000
  Au7 Au 0.34912 0.02353 0.27823 1.00000
  Au8 Au 0.65088 0.97647 0.72177 1.00000
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