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Pr3Co5Se

Alexandria ALEX

Alex-ID: agm072669481 · Space group: Cm (#8)

Basic Information

Formula
Pr3Co5Se
Alex-ID
agm072669481
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.70
ų
Cell a
5.8173
Å
Cell b
5.8173
Å
Cell c
8.1647
Å
α angle
81.96
°
β angle
81.96
°
γ angle
39.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Co5Se
Pr
3.00 · 33.3%
Co
5.00 · 55.6%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.2909
eV/atom
Corrected total energy
-56.0798
eV
Raw total energy
-56.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.7299
Total magnetisation
3.6733
μB

Additional Information

Prototype ID

AB3C5_1020_spg8

Decomposition

Pr2Co17 Pr2Co2Se PrCo

Computed at

2024-09-24 02:46:58.644105

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: agm072669481).

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 agm072669481
data_agm072669481
_cell_length_a     5.81729
_cell_length_b     5.81729
_cell_length_c     8.16471
_cell_angle_alpha  81.96318
_cell_angle_beta   81.96318
_cell_angle_gamma  39.74712
_cell_volume       174.70373
_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 0.69800 0.69800 0.28706 1.00000
  Pr2 Pr 0.02249 0.02249 0.95244 1.00000
  Pr3 Pr 0.36068 0.36068 0.61421 1.00000
  Co1 Co 0.31345 0.31345 0.02361 1.00000
  Co2 Co 0.97401 0.97401 0.33970 1.00000
  Co3 Co 0.07857 0.07857 0.55709 1.00000
  Co4 Co 0.63060 0.63060 0.66457 1.00000
  Co5 Co 0.42260 0.42260 0.23519 1.00000
  Se1 Se 0.74802 0.74802 0.89613 1.00000
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