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PrGa8Cu4Ge

Alexandria ALEX

Alex-ID: agm018465855 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PrGa8Cu4Ge
Alex-ID
agm018465855
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
488.86
ų
Cell a
14.3463
Å
Cell b
14.3463
Å
Cell c
14.3463
Å
α angle
155.98
°
β angle
155.98
°
γ angle
34.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGa8Cu4Ge
Pr
2.00 · 7.1%
Ga
16.00 · 57.1%
Cu
8.00 · 28.6%
Ge
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-106.8842
eV
Raw total energy
-106.8842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
7.2856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_20_spg139

Decomposition

Pr(CuGe)2 Pr2Ga11Cu3 Ga2Cu Ge

Computed at

2025-02-27 06:22:05

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: agm018465855).

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 agm018465855
data_agm018465855
_cell_length_a     14.34632
_cell_length_b     14.34632
_cell_length_c     14.34632
_cell_angle_alpha  155.97704
_cell_angle_beta   155.97704
_cell_angle_gamma  34.23218
_cell_volume       488.85936
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.08744 0.08744 0.48205 1.00000
  Ga2 Ga 0.91256 0.91256 0.51795 1.00000
  Ga3 Ga 0.60539 0.60539 0.51795 1.00000
  Ga4 Ga 0.60539 0.08744 0.00000 1.00000
  Ga5 Ga 0.91256 0.39461 0.00000 1.00000
  Ga6 Ga 0.39461 0.39461 0.48205 1.00000
  Ga7 Ga 0.39461 0.91256 0.00000 1.00000
  Ga8 Ga 0.08744 0.60539 0.00000 1.00000
  Ga9 Ga 0.19880 0.19880 0.50084 1.00000
  Ga10 Ga 0.80120 0.80120 0.49916 1.00000
  Ga11 Ga 0.69797 0.69797 0.49916 1.00000
  Ga12 Ga 0.69797 0.19880 0.00000 1.00000
  Ga13 Ga 0.80120 0.30203 0.00000 1.00000
  Ga14 Ga 0.30203 0.30203 0.50084 1.00000
  Ga15 Ga 0.30203 0.80120 0.00000 1.00000
  Ga16 Ga 0.19880 0.69797 0.00000 1.00000
  Cu1 Cu 0.79430 0.79430 0.00000 1.00000
  Cu2 Cu 0.20570 0.20570 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.89652 0.39652 0.50000 1.00000
  Cu5 Cu 0.10348 0.60348 0.50000 1.00000
  Cu6 Cu 0.39652 0.89652 0.50000 1.00000
  Cu7 Cu 0.60348 0.10348 0.50000 1.00000
  Cu8 Cu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.70850 0.70850 0.00000 1.00000
  Ge2 Ge 0.29150 0.29150 0.00000 1.00000
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