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Pa3Sn5Se12

Alexandria ALEX

Alex-ID: agm001253404 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Pa3Sn5Se12
Alex-ID
agm001253404
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,392.86
ų
Cell a
14.5942
Å
Cell b
14.5942
Å
Cell c
14.5942
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Sn5Se12
Pa
12.00 · 15.0%
Sn
20.00 · 25.0%
Se
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.6627
eV/atom
Corrected total energy
-414.6060
eV
Raw total energy
-414.6060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
72.3909
Total magnetisation
6.8269
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

SnSe Pa2SnSe6 Sn

Computed at

2021-07-07 10:07:01.939260

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: agm001253404).

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 agm001253404
data_agm001253404
_cell_length_a     14.59418
_cell_length_b     14.59418
_cell_length_c     14.59418
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2392.85799
_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
  Pa1 Pa 0.75000 0.37500 0.12500 1.00000
  Pa2 Pa 0.87500 0.75000 0.12500 1.00000
  Pa3 Pa 0.37500 0.75000 0.62500 1.00000
  Pa4 Pa 0.25000 0.12500 0.37500 1.00000
  Pa5 Pa 0.87500 0.12500 0.25000 1.00000
  Pa6 Pa 0.37500 0.62500 0.25000 1.00000
  Pa7 Pa 0.62500 0.37500 0.75000 1.00000
  Pa8 Pa 0.12500 0.87500 0.75000 1.00000
  Pa9 Pa 0.75000 0.87500 0.62500 1.00000
  Pa10 Pa 0.62500 0.25000 0.37500 1.00000
  Pa11 Pa 0.12500 0.25000 0.87500 1.00000
  Pa12 Pa 0.25000 0.62500 0.87500 1.00000
  Sn1 Sn 0.12500 0.37500 0.25000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.37500 0.25000 0.12500 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
  Sn6 Sn 0.50000 0.50000 0.00000 1.00000
  Sn7 Sn 0.12500 0.75000 0.37500 1.00000
  Sn8 Sn 0.75000 0.12500 0.87500 1.00000
  Sn9 Sn 0.75000 0.62500 0.37500 1.00000
  Sn10 Sn 0.37500 0.12500 0.75000 1.00000
  Sn11 Sn 0.62500 0.87500 0.25000 1.00000
  Sn12 Sn 0.50000 0.50000 0.50000 1.00000
  Sn13 Sn 0.50000 0.00000 0.00000 1.00000
  Sn14 Sn 0.00000 0.00000 0.50000 1.00000
  Sn15 Sn 0.25000 0.37500 0.62500 1.00000
  Sn16 Sn 0.25000 0.87500 0.12500 1.00000
  Sn17 Sn 0.00000 0.50000 0.50000 1.00000
  Sn18 Sn 0.87500 0.25000 0.62500 1.00000
  Sn19 Sn 0.62500 0.75000 0.87500 1.00000
  Sn20 Sn 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.72657 0.14281 0.05824 1.00000
  Se2 Se 0.33167 0.55824 0.41543 1.00000
  Se3 Se 0.94176 0.35719 0.27343 1.00000
  Se4 Se 0.55824 0.22657 0.14281 1.00000
  Se5 Se 0.58376 0.72657 0.66833 1.00000
  Se6 Se 0.94176 0.58457 0.16833 1.00000
  Se7 Se 0.33167 0.77343 0.41624 1.00000
  Se8 Se 0.08457 0.91624 0.14281 1.00000
  Se9 Se 0.58457 0.94176 0.66833 1.00000
  Se10 Se 0.72657 0.58376 0.16833 1.00000
  Se11 Se 0.77343 0.44176 0.35719 1.00000
  Se12 Se 0.83167 0.91543 0.05824 1.00000
  Se13 Se 0.14281 0.72657 0.55824 1.00000
  Se14 Se 0.35719 0.41543 0.08376 1.00000
  Se15 Se 0.08376 0.91543 0.35719 1.00000
  Se16 Se 0.41624 0.14281 0.58457 1.00000
  Se17 Se 0.08376 0.16833 0.22657 1.00000
  Se18 Se 0.44176 0.66833 0.08457 1.00000
  Se19 Se 0.83167 0.91624 0.27343 1.00000
  Se20 Se 0.14281 0.41624 0.08457 1.00000
  Se21 Se 0.35719 0.94176 0.77343 1.00000
  Se22 Se 0.58457 0.64281 0.41624 1.00000
  Se23 Se 0.91543 0.83167 0.55824 1.00000
  Se24 Se 0.77343 0.33167 0.91624 1.00000
  Se25 Se 0.41543 0.35719 0.58376 1.00000
  Se26 Se 0.08457 0.16833 0.44176 1.00000
  Se27 Se 0.22657 0.66833 0.08376 1.00000
  Se28 Se 0.16833 0.08376 0.72657 1.00000
  Se29 Se 0.64281 0.05824 0.22657 1.00000
  Se30 Se 0.85719 0.58376 0.91543 1.00000
  Se31 Se 0.55824 0.33167 0.91543 1.00000
  Se32 Se 0.58376 0.85719 0.41543 1.00000
  Se33 Se 0.91624 0.83167 0.77343 1.00000
  Se34 Se 0.91624 0.08457 0.64281 1.00000
  Se35 Se 0.85719 0.27343 0.44176 1.00000
  Se36 Se 0.16833 0.08457 0.94176 1.00000
  Se37 Se 0.64281 0.58457 0.91624 1.00000
  Se38 Se 0.41543 0.05824 0.33167 1.00000
  Se39 Se 0.27343 0.41624 0.83167 1.00000
  Se40 Se 0.22657 0.55824 0.64281 1.00000
  Se41 Se 0.91543 0.08376 0.85719 1.00000
  Se42 Se 0.66833 0.22657 0.58376 1.00000
  Se43 Se 0.44176 0.77343 0.85719 1.00000
  Se44 Se 0.05824 0.41543 0.83167 1.00000
  Se45 Se 0.41624 0.27343 0.33167 1.00000
  Se46 Se 0.05824 0.64281 0.72657 1.00000
  Se47 Se 0.66833 0.44176 0.58457 1.00000
  Se48 Se 0.27343 0.85719 0.94176 1.00000
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