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PrCo3Sn5

Alexandria ALEX

Alex-ID: agm072268950 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PrCo3Sn5
Alex-ID
agm072268950
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
191.98
ų
Cell a
5.2023
Å
Cell b
5.2023
Å
Cell c
8.1910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCo3Sn5
Pr
1.00 · 11.1%
Co
3.00 · 33.3%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-47.1965
eV
Raw total energy
-47.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
11.5184
Total magnetisation
0.4771
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Pr3Co4Sn13 CoSn Pr3Co2Sn7

Computed at

2024-09-24 02:33:17.999772

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: agm072268950).

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 agm072268950
data_agm072268950
_cell_length_a     5.20229
_cell_length_b     5.20229
_cell_length_c     8.19100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.98051
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.76755 1.00000
  Sn3 Sn 0.33333 0.66667 0.23245 1.00000
  Sn4 Sn 0.33333 0.66667 0.76755 1.00000
  Sn5 Sn 0.66667 0.33333 0.23245 1.00000
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