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Pr3Ga8Cu3

Alexandria ALEX

Alex-ID: agm003376261 · Space group: Immm (#71)

Basic Information

Formula
Pr3Ga8Cu3
Alex-ID
agm003376261
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.20
ų
Cell a
4.3687
Å
Cell b
8.2693
Å
Cell c
8.2693
Å
α angle
70.32
°
β angle
74.68
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga8Cu3
Pr
3.00 · 21.4%
Ga
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-57.4586
eV
Raw total energy
-57.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
3.4402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pr2Ga5Cu3 PrGa3Cu PrGa2

Computed at

2022-02-09 00:01:31.744709

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: agm003376261).

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 agm003376261
data_agm003376261
_cell_length_a     4.36870
_cell_length_b     8.26926
_cell_length_c     8.26926
_cell_angle_alpha  70.32174
_cell_angle_beta   74.68338
_cell_angle_gamma  74.68338
_cell_volume       266.20026
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.80415 0.19585 0.19585 1.00000
  Pr3 Pr 0.19585 0.80415 0.80415 1.00000
  Ga1 Ga 0.63040 0.08219 0.65701 1.00000
  Ga2 Ga 0.36960 0.91781 0.34299 1.00000
  Ga3 Ga 0.63040 0.65701 0.08219 1.00000
  Ga4 Ga 0.36960 0.34299 0.91781 1.00000
  Ga5 Ga 0.84398 0.79362 0.51842 1.00000
  Ga6 Ga 0.15602 0.20638 0.48158 1.00000
  Ga7 Ga 0.84398 0.51842 0.79362 1.00000
  Ga8 Ga 0.15602 0.48158 0.20638 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.80531 0.19469 1.00000
  Cu3 Cu 0.00000 0.19469 0.80531 1.00000
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