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Sn4As3Se

Alexandria ALEX

Alex-ID: agm002136152 · Space group: P1 (#1)

Basic Information

Formula
Sn4As3Se
Alex-ID
agm002136152
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
206.87
ų
Cell a
4.2689
Å
Cell b
7.1424
Å
Cell c
7.1324
Å
α angle
79.40
°
β angle
76.55
°
γ angle
92.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4As3Se
As
3.00 · 37.5%
Sn
4.00 · 50.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-34.5029
eV
Raw total energy
-34.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_54_spg1

Decomposition

Sn4As3 As SnSe

Computed at

2023-03-24 06:29:58.524697

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: agm002136152).

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 agm002136152
data_agm002136152
_cell_length_a     4.26892
_cell_length_b     7.14235
_cell_length_c     7.13238
_cell_angle_alpha  79.39977
_cell_angle_beta   76.55146
_cell_angle_gamma  92.98713
_cell_volume       206.86796
_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
  As1 As 0.27732 0.36406 0.73886 1.00000
  As2 As 0.02788 0.62176 0.22599 1.00000
  As3 As 0.53032 0.11668 0.24429 1.00000
  Sn1 Sn 0.08597 0.01167 0.02444 1.00000
  Sn2 Sn 0.58254 0.49981 0.01390 1.00000
  Sn3 Sn 0.35453 0.74760 0.49889 1.00000
  Sn4 Sn 0.83534 0.26536 0.51028 1.00000
  Se1 Se 0.79721 0.86670 0.73238 1.00000
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