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Sn5As4Se

Alexandria ALEX

Alex-ID: agm006089331 · Space group: C2/m (#12)

Basic Information

Formula
Sn5As4Se
Alex-ID
agm006089331
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.23
ų
Cell a
4.1769
Å
Cell b
7.1024
Å
Cell c
9.2040
Å
α angle
75.56
°
β angle
76.88
°
γ angle
72.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5As4Se
Sn
5.00 · 50.0%
As
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-43.2973
eV
Raw total energy
-43.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
4.1899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Sn4As3 As SnSe

Computed at

2023-10-10 16:46:14

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: agm006089331).

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 agm006089331
data_agm006089331
_cell_length_a     4.17695
_cell_length_b     7.10240
_cell_length_c     9.20400
_cell_angle_alpha  75.55906
_cell_angle_beta   76.88480
_cell_angle_gamma  72.89930
_cell_volume       249.22884
_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
  Sn1 Sn 0.20162 0.90388 0.69287 1.00000
  Sn2 Sn 0.79838 0.09612 0.30713 1.00000
  Sn3 Sn 0.39346 0.31649 0.89659 1.00000
  Sn4 Sn 0.00000 0.50000 0.50000 1.00000
  Sn5 Sn 0.60654 0.68351 0.10341 1.00000
  As1 As 0.59648 0.20233 0.60471 1.00000
  As2 As 0.20299 0.39181 0.20221 1.00000
  As3 As 0.79701 0.60819 0.79779 1.00000
  As4 As 0.40352 0.79767 0.39529 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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