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Pr5Sn2

Alexandria ALEX

Alex-ID: agm005532151 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5Sn2
Alex-ID
agm005532151
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
464.33
ų
Cell a
4.7761
Å
Cell b
4.7006
Å
Cell c
20.8196
Å
α angle
90.00
°
β angle
96.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sn2
Pr
10.00 · 71.4%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.4604
eV/atom
Corrected total energy
-70.2961
eV
Raw total energy
-70.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
18.4470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_204_spg63

Decomposition

Pr5Sn3 Pr

Computed at

2023-05-29 18:22:37.312776

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: agm005532151).

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 agm005532151
data_agm005532151
_cell_length_a     4.77613
_cell_length_b     4.70056
_cell_length_c     20.81960
_cell_angle_alpha  90.00000
_cell_angle_beta   96.58649
_cell_angle_gamma  90.00000
_cell_volume       464.32526
_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 0.96596 0.25000 0.93192 1.00000
  Pr2 Pr 0.03404 0.75000 0.06808 1.00000
  Pr3 Pr 0.54002 0.25000 0.08005 1.00000
  Pr4 Pr 0.45998 0.75000 0.91995 1.00000
  Pr5 Pr 0.75084 0.25000 0.50168 1.00000
  Pr6 Pr 0.24916 0.75000 0.49832 1.00000
  Pr7 Pr 0.17435 0.25000 0.34869 1.00000
  Pr8 Pr 0.82565 0.75000 0.65131 1.00000
  Pr9 Pr 0.38815 0.25000 0.77631 1.00000
  Pr10 Pr 0.61185 0.75000 0.22369 1.00000
  Sn1 Sn 0.09597 0.25000 0.19194 1.00000
  Sn2 Sn 0.90403 0.75000 0.80806 1.00000
  Sn3 Sn 0.30928 0.25000 0.61855 1.00000
  Sn4 Sn 0.69072 0.75000 0.38145 1.00000
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