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Pr5Th5Sn6

Alexandria ALEX

Alex-ID: agm017011189 · Space group: Amm2 (#38)

Basic Information

Formula
Pr5Th5Sn6
Alex-ID
agm017011189
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
509.74
ų
Cell a
9.4582
Å
Cell b
9.4582
Å
Cell c
6.5710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Th5Sn6
Pr
5.00 · 31.3%
Th
5.00 · 31.3%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-94.3637
eV
Raw total energy
-94.3637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7164
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

A5B5C6_3_spg38

Decomposition

Th3Sn2 Pr4Sn3 Th

Computed at

2025-02-26 03:54:05

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: agm017011189).

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 agm017011189
data_agm017011189
_cell_length_a     9.45822
_cell_length_b     9.45822
_cell_length_c     6.57105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.87014
_cell_volume       509.74228
_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 0.24600 0.99852 0.50000 1.00000
  Pr2 Pr 0.99852 0.24600 0.50000 1.00000
  Pr3 Pr 0.25130 0.25130 0.00000 1.00000
  Pr4 Pr 0.75193 0.00105 0.00000 1.00000
  Pr5 Pr 0.00105 0.75193 0.00000 1.00000
  Th1 Th 0.66699 0.33498 0.74864 1.00000
  Th2 Th 0.33498 0.66699 0.74864 1.00000
  Th3 Th 0.33498 0.66699 0.25136 1.00000
  Th4 Th 0.66699 0.33498 0.25136 1.00000
  Th5 Th 0.74488 0.74488 0.50000 1.00000
  Sn1 Sn 0.38653 0.38653 0.50000 1.00000
  Sn2 Sn 0.61074 0.99952 0.50000 1.00000
  Sn3 Sn 0.99952 0.61074 0.50000 1.00000
  Sn4 Sn 0.61315 0.61315 0.00000 1.00000
  Sn5 Sn 0.39020 0.00061 0.00000 1.00000
  Sn6 Sn 0.00061 0.39020 0.00000 1.00000
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