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Pr5ThSn6

Alexandria ALEX

Alex-ID: agm003676435 · Space group: C2/m (#12)

Basic Information

Formula
Pr5ThSn6
Alex-ID
agm003676435
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.13
ų
Cell a
7.7841
Å
Cell b
7.9779
Å
Cell c
7.9352
Å
α angle
59.82
°
β angle
80.26
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ThSn6
Pr
5.00 · 41.7%
Th
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-62.0176
eV
Raw total energy
-62.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

ThSn2 Th5Sn4 PrSn

Computed at

2022-04-10 03:29:09.291032

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: agm003676435).

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 agm003676435
data_agm003676435
_cell_length_a     7.78410
_cell_length_b     7.97787
_cell_length_c     7.93523
_cell_angle_alpha  59.82211
_cell_angle_beta   80.25667
_cell_angle_gamma  70.32645
_cell_volume       401.12773
_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 0.16783 0.66433 1.00000
  Pr2 Pr 1.00000 0.33337 0.33325 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.66663 0.66675 1.00000
  Pr5 Pr 0.50000 0.83217 0.33567 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75161 0.08269 0.33084 1.00000
  Sn2 Sn 0.24839 0.58647 0.33084 1.00000
  Sn3 Sn 0.24861 0.24775 1.00000 1.00000
  Sn4 Sn 0.75139 0.75225 0.00000 1.00000
  Sn5 Sn 0.75161 0.41353 0.66916 1.00000
  Sn6 Sn 0.24839 0.91731 0.66916 1.00000
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