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Sn4As3

Alexandria ALEX

Alex-ID: agm005485844 · Space group: C2/m (#12)

Basic Information

Formula
Sn4As3
Alex-ID
agm005485844
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.66
ų
Cell a
9.3355
Å
Cell b
9.3355
Å
Cell c
5.1400
Å
α angle
111.44
°
β angle
111.44
°
γ angle
25.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4As3
Sn
4.00 · 57.1%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-29.9384
eV
Raw total energy
-29.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_257_spg12

Decomposition

Sn4As3

Computed at

2023-03-19 09:33:30.194181

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: agm005485844).

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 agm005485844
data_agm005485844
_cell_length_a     9.33550
_cell_length_b     9.33550
_cell_length_c     5.14000
_cell_angle_alpha  111.44484
_cell_angle_beta   111.44484
_cell_angle_gamma  25.47946
_cell_volume       178.65645
_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 0.28523 0.28523 0.76231 1.00000
  Sn2 Sn 0.71477 0.71477 0.23769 1.00000
  Sn3 Sn 0.56949 0.56949 0.41122 1.00000
  Sn4 Sn 0.43051 0.43051 0.58878 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.86345 0.86345 0.13700 1.00000
  As3 As 0.13655 0.13655 0.86300 1.00000
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