Navigation

HEAS Data Platform · Materials Science Database

PrFe3Co2

Alexandria ALEX

Alex-ID: agm033666753 · Space group: P6/mmm (#191)

Basic Information

Formula
PrFe3Co2
Alex-ID
agm033666753
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
90.49
ų
Cell a
5.1354
Å
Cell b
5.1354
Å
Cell c
3.9621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFe3Co2
Pr
1.00 · 16.7%
Fe
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-44.3808
eV
Raw total energy
-44.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4055
Total magnetisation
9.9755
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

Fe2Co Pr4Co PrCo

Computed at

2024-09-13 13:58:13.595786

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: agm033666753).

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 agm033666753
data_agm033666753
_cell_length_a     5.13535
_cell_length_b     5.13535
_cell_length_c     3.96211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       90.48946
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.00000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
Get direct link