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SnAsSe3

Alexandria ALEX

Alex-ID: agm002136459 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
SnAsSe3
Alex-ID
agm002136459
Elements
3
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
582.67
ų
Cell a
7.1388
Å
Cell b
8.0275
Å
Cell c
10.1705
Å
α angle
90.00
°
β angle
91.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAsSe3
As
4.00 · 20.0%
Sn
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-79.5179
eV
Raw total energy
-79.5179
eV

Electronic Structure

Indirect band gap
0.8623
eV
Direct band gap
0.9029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_333_spg14

Decomposition

SnSe2 As2Se3 SnSe

Computed at

2017-04-10 17:21:45

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: agm002136459).

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 agm002136459
data_agm002136459
_cell_length_a     7.13876
_cell_length_b     8.02746
_cell_length_c     10.17048
_cell_angle_alpha  90.00000
_cell_angle_beta   91.36340
_cell_angle_gamma  90.00000
_cell_volume       582.66598
_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 0.56614 0.63140 0.42734 1.00000
  As2 As 0.06614 0.36860 0.92734 1.00000
  As3 As 0.93023 0.14613 0.07346 1.00000
  As4 As 0.43023 0.85387 0.57346 1.00000
  Sn1 Sn 0.99157 0.88531 0.79828 1.00000
  Sn2 Sn 0.53596 0.35999 0.79544 1.00000
  Sn3 Sn 0.49157 0.11469 0.29828 1.00000
  Sn4 Sn 0.03596 0.64001 0.29544 1.00000
  Se1 Se 0.14918 0.92958 0.05435 1.00000
  Se2 Se 0.37833 0.72899 0.78057 1.00000
  Se3 Se 0.34530 0.47823 0.02162 1.00000
  Se4 Se 0.12366 0.22932 0.72894 1.00000
  Se5 Se 0.64918 0.07042 0.55435 1.00000
  Se6 Se 0.82380 0.56608 0.92766 1.00000
  Se7 Se 0.66711 0.05424 0.94715 1.00000
  Se8 Se 0.87833 0.27101 0.28057 1.00000
  Se9 Se 0.16711 0.94576 0.44715 1.00000
  Se10 Se 0.84530 0.52177 0.52162 1.00000
  Se11 Se 0.32380 0.43392 0.42766 1.00000
  Se12 Se 0.62366 0.77068 0.22894 1.00000
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