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Sn4SbAs2

Alexandria ALEX

Alex-ID: agm005989092 · Space group: I-42m (#121)

Basic Information

Formula
Sn4SbAs2
Alex-ID
agm005989092
Elements
3
Sites
7
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
218.95
ų
Cell a
5.9022
Å
Cell b
5.9022
Å
Cell c
7.5447
Å
α angle
113.03
°
β angle
113.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4SbAs2
Sb
1.00 · 14.3%
As
2.00 · 28.6%
Sn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-29.4818
eV
Raw total energy
-29.4818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

Sn4Sb3 Sn4As3

Computed at

2023-08-31 01:45:59

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: agm005989092).

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 agm005989092
data_agm005989092
_cell_length_a     5.90223
_cell_length_b     5.90223
_cell_length_c     7.54470
_cell_angle_alpha  113.02605
_cell_angle_beta   113.02615
_cell_angle_gamma  90.00008
_cell_volume       218.95489
_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
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.30317 0.92593 0.22910 1.00000
  Sn2 Sn 0.69683 0.69683 0.77091 1.00000
  Sn3 Sn 0.92593 0.30317 0.22910 1.00000
  Sn4 Sn 0.07408 0.07408 0.77091 1.00000
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