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Pr(CuGe)3

Alexandria ALEX

Alex-ID: agm003547656 · Space group: R-3 (#148)

Basic Information

Formula
Pr(CuGe)3
Alex-ID
agm003547656
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
257.43
ų
Cell a
6.1729
Å
Cell b
6.1729
Å
Cell c
8.5766
Å
α angle
68.91
°
β angle
68.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(CuGe)3
Pr
2.00 · 14.3%
Cu
6.00 · 42.9%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2470
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-63.9141
eV
Raw total energy
-63.9141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Pr(CuGe)2 Ge Cu

Computed at

2022-03-24 15:36:11.688570

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: agm003547656).

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 agm003547656
data_agm003547656
_cell_length_a     6.17287
_cell_length_b     6.17287
_cell_length_c     8.57657
_cell_angle_alpha  68.90789
_cell_angle_beta   68.90789
_cell_angle_gamma  60.00000
_cell_volume       257.42847
_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 0.31311 0.31311 0.06066 1.00000
  Pr2 Pr 0.68689 0.68689 0.93934 1.00000
  Cu1 Cu 0.58658 0.76467 0.58014 1.00000
  Cu2 Cu 0.76467 0.06862 0.58014 1.00000
  Cu3 Cu 0.06862 0.58658 0.58014 1.00000
  Cu4 Cu 0.93138 0.41342 0.41986 1.00000
  Cu5 Cu 0.23533 0.93138 0.41986 1.00000
  Cu6 Cu 0.41342 0.23533 0.41986 1.00000
  Ge1 Ge 0.19994 0.70563 0.24831 1.00000
  Ge2 Ge 0.84612 0.19994 0.24831 1.00000
  Ge3 Ge 0.70563 0.84612 0.24831 1.00000
  Ge4 Ge 0.29437 0.15388 0.75169 1.00000
  Ge5 Ge 0.15388 0.80006 0.75169 1.00000
  Ge6 Ge 0.80006 0.29437 0.75169 1.00000
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