Navigation

HEAS Data Platform · Materials Science Database

Pr3Cu7Ge4

Alexandria ALEX

Alex-ID: agm005693270 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Cu7Ge4
Alex-ID
agm005693270
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.60
ų
Cell a
4.2684
Å
Cell b
8.1392
Å
Cell c
8.1031
Å
α angle
68.67
°
β angle
74.73
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Cu7Ge4
Pr
3.00 · 21.4%
Cu
7.00 · 50.0%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.3756
eV/atom
Corrected total energy
-67.1989
eV
Raw total energy
-67.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.0492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pr2(CuGe)3 PrCuGe Cu

Computed at

2023-06-29 16:45:35.582900

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: agm005693270).

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 agm005693270
data_agm005693270
_cell_length_a     4.26839
_cell_length_b     8.13923
_cell_length_c     8.10308
_cell_angle_alpha  68.67189
_cell_angle_beta   74.72924
_cell_angle_gamma  74.79871
_cell_volume       248.59810
_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 0.30382 0.20073 0.19163 1.00000
  Pr2 Pr 0.69618 0.79927 0.80837 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.33404 0.81342 0.51851 1.00000
  Cu2 Cu 0.49804 0.20285 0.80107 1.00000
  Cu3 Cu 0.86252 0.36773 0.90722 1.00000
  Cu4 Cu 0.66596 0.18658 0.48149 1.00000
  Cu5 Cu 0.13748 0.63227 0.09278 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50196 0.79715 0.19893 1.00000
  Ge1 Ge 0.65776 0.47297 0.21152 1.00000
  Ge2 Ge 0.34224 0.52703 0.78848 1.00000
  Ge3 Ge 0.87476 0.91022 0.34027 1.00000
  Ge4 Ge 0.12524 0.08978 0.65973 1.00000
Get direct link