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PrCuRu

Alexandria ALEX

Alex-ID: agm005696096 · Space group: Imma (#74)

Basic Information

Formula
PrCuRu
Alex-ID
agm005696096
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
110.80
ų
Cell a
5.2917
Å
Cell b
5.4469
Å
Cell c
5.4469
Å
α angle
58.08
°
β angle
60.94
°
γ angle
60.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCuRu
Pr
2.00 · 33.3%
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-37.2317
eV
Raw total energy
-37.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PrCu2 PrRu2

Computed at

2023-06-17 06:56:49.720526

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: agm005696096).

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 agm005696096
data_agm005696096
_cell_length_a     5.29171
_cell_length_b     5.44694
_cell_length_c     5.44694
_cell_angle_alpha  58.08203
_cell_angle_beta   60.93836
_cell_angle_gamma  60.93837
_cell_volume       110.80103
_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 0.87935 0.37065 0.37065 1.00000
  Pr2 Pr 0.12065 0.62935 0.62935 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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