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Sn2As

Alexandria ALEX

Alex-ID: agm035970525 · Space group: Immm (#71)

Basic Information

Formula
Sn2As
Alex-ID
agm035970525
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.43
ų
Cell a
7.4047
Å
Cell b
7.4047
Å
Cell c
6.0100
Å
α angle
65.69
°
β angle
114.31
°
γ angle
148.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2As
Sn
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-25.3334
eV
Raw total energy
-25.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
1.8533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

Sn4As3 Sn

Computed at

2025-04-13 12:50:37

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: agm035970525).

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 agm035970525
data_agm035970525
_cell_length_a     7.40472
_cell_length_b     7.40472
_cell_length_c     6.00997
_cell_angle_alpha  65.68935
_cell_angle_beta   114.31065
_cell_angle_gamma  148.08411
_cell_volume       157.43376
_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 0.18305 0.81695 0.67935 1.00000
  Sn2 Sn 0.81695 0.18305 0.32065 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  As1 As 0.16701 0.83299 0.16538 1.00000
  As2 As 0.83299 0.16701 0.83462 1.00000
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