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PrCo3Cu2

Alexandria ALEX

Alex-ID: agm034997186 · Space group: Cmmm (#65)

Basic Information

Formula
PrCo3Cu2
Alex-ID
agm034997186
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.31
ų
Cell a
5.0368
Å
Cell b
5.0368
Å
Cell c
3.9833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCo3Cu2
Pr
1.00 · 16.7%
Co
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-34.4025
eV
Raw total energy
-34.4025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.6753
Total magnetisation
3.4172
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

PrCu2 Co

Computed at

2024-09-13 13:13:26.506228

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: agm034997186).

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 agm034997186
data_agm034997186
_cell_length_a     5.03677
_cell_length_b     5.03677
_cell_length_c     3.98329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.90159
_cell_volume       89.30537
_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 0.00000 1.00000
  Co1 Co 0.14983 0.85017 0.00000 1.00000
  Co2 Co 0.85017 0.14983 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
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