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PrGaCu2

Alexandria ALEX

Alex-ID: agm005702825 · Space group: Pnma (#62)

Basic Information

Formula
PrGaCu2
Alex-ID
agm005702825
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
299.07
ų
Cell a
5.5605
Å
Cell b
6.5524
Å
Cell c
8.2085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGaCu2
Pr
4.00 · 25.0%
Ga
4.00 · 25.0%
Cu
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.2804
eV/atom
Corrected total energy
-69.0186
eV
Raw total energy
-69.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
8.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7785_spg62

Decomposition

PrGaCu PrGaCu4

Computed at

2023-07-11 23:30:14.143274

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: agm005702825).

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 agm005702825
data_agm005702825
_cell_length_a     5.56046
_cell_length_b     6.55244
_cell_length_c     8.20845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.07160
_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 0.34596 0.25000 0.05594 1.00000
  Pr2 Pr 0.84596 0.75000 0.44406 1.00000
  Pr3 Pr 0.65404 0.75000 0.94406 1.00000
  Pr4 Pr 0.15404 0.25000 0.55594 1.00000
  Ga1 Ga 0.64956 0.25000 0.38953 1.00000
  Ga2 Ga 0.14956 0.75000 0.11047 1.00000
  Ga3 Ga 0.35044 0.75000 0.61047 1.00000
  Ga4 Ga 0.85044 0.25000 0.88953 1.00000
  Cu1 Cu 0.88637 0.05900 0.17946 1.00000
  Cu2 Cu 0.38637 0.94100 0.32054 1.00000
  Cu3 Cu 0.11363 0.55900 0.82054 1.00000
  Cu4 Cu 0.61363 0.44100 0.67946 1.00000
  Cu5 Cu 0.11363 0.94100 0.82054 1.00000
  Cu6 Cu 0.61363 0.05900 0.67946 1.00000
  Cu7 Cu 0.88637 0.44100 0.17946 1.00000
  Cu8 Cu 0.38637 0.55900 0.32054 1.00000
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