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Pa2SnSe4

Alexandria ALEX

Alex-ID: agm003443603 · Space group: P3m1 (#156)

Basic Information

Formula
Pa2SnSe4
Alex-ID
agm003443603
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
236.45
ų
Cell a
4.0084
Å
Cell b
4.0084
Å
Cell c
16.9931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2SnSe4
Pa
2.00 · 28.6%
Sn
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3888
eV/atom
Formation energy
-0.7925
eV/atom
Corrected total energy
-42.5103
eV
Raw total energy
-42.5103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
7.7910
Total magnetisation
3.9476
μB

Additional Information

Prototype ID

AB2C4_12_spg156

Decomposition

PaSe2 Sn

Computed at

2022-02-19 19:18:31.907108

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: agm003443603).

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 agm003443603
data_agm003443603
_cell_length_a     4.00840
_cell_length_b     4.00840
_cell_length_c     16.99314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.45329
_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 0.66667 0.33333 0.36486 1.00000
  Pa2 Pa 0.33333 0.66667 0.09288 1.00000
  Sn1 Sn 0.00000 0.00000 0.70006 1.00000
  Se1 Se 0.33333 0.66667 0.78988 1.00000
  Se2 Se 0.33333 0.66667 0.26127 1.00000
  Se3 Se 0.00000 0.00000 0.46173 1.00000
  Se4 Se 0.00000 0.00000 0.99732 1.00000
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