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SnAs3

Alexandria ALEX

Alex-ID: agm002136154 · Space group: R-3m (#166)

Basic Information

Formula
SnAs3
Alex-ID
agm002136154
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.58
ų
Cell a
5.8649
Å
Cell b
5.8649
Å
Cell c
5.8649
Å
α angle
85.02
°
β angle
85.02
°
γ angle
85.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAs3
As
6.00 · 75.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.0415
eV/atom
Corrected total energy
-36.2347
eV
Raw total energy
-36.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_156_spg166

Decomposition

Sn4As3 As

Computed at

2018-05-27 00:31:57

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: agm002136154).

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 agm002136154
data_agm002136154
_cell_length_a     5.86493
_cell_length_b     5.86493
_cell_length_c     5.86493
_cell_angle_alpha  85.01669
_cell_angle_beta   85.01669
_cell_angle_gamma  85.01669
_cell_volume       199.57582
_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 0.21379 0.21379 0.74386 1.00000
  As2 As 0.21379 0.74386 0.21379 1.00000
  As3 As 0.78621 0.25614 0.78621 1.00000
  As4 As 0.78621 0.78621 0.25614 1.00000
  As5 As 0.25614 0.78621 0.78621 1.00000
  As6 As 0.74386 0.21379 0.21379 1.00000
  Sn1 Sn 0.73794 0.73794 0.73794 1.00000
  Sn2 Sn 0.26206 0.26206 0.26206 1.00000
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