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Sr3(SnAs2)2

Alexandria ALEX

Alex-ID: agm005649286 · Space group: C2/c (#15)

Basic Information

Formula
Sr3(SnAs2)2
Alex-ID
agm005649286
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
563.88
ų
Cell a
8.3646
Å
Cell b
8.4953
Å
Cell c
9.0083
Å
α angle
118.13
°
β angle
92.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(SnAs2)2
Sr
6.00 · 33.3%
Sn
4.00 · 22.2%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.7171
eV/atom
Corrected total energy
-76.2525
eV
Raw total energy
-76.2525
eV

Electronic Structure

Indirect band gap
0.0595
eV
Direct band gap
0.2961
eV
DOS at Fermi level
1.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Sr3(SnAs2)2

Computed at

2023-06-26 17:45:47.127044

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: agm005649286).

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 agm005649286
data_agm005649286
_cell_length_a     8.36462
_cell_length_b     8.49528
_cell_length_c     9.00826
_cell_angle_alpha  118.13348
_cell_angle_beta   92.35692
_cell_angle_gamma  89.99999
_cell_volume       563.88171
_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
  Sr1 Sr 0.15230 0.80246 0.75586 1.00000
  Sr2 Sr 0.34770 0.04659 0.24414 1.00000
  Sr3 Sr 0.84770 0.19754 0.24414 1.00000
  Sr4 Sr 0.65230 0.95341 0.75586 1.00000
  Sr5 Sr 0.75000 0.50884 1.00000 1.00000
  Sr6 Sr 0.25000 0.49116 0.00000 1.00000
  Sn1 Sn 0.51968 0.55063 0.36910 1.00000
  Sn2 Sn 0.98032 0.18153 0.63090 1.00000
  Sn3 Sn 0.48032 0.44937 0.63090 1.00000
  Sn4 Sn 0.01968 0.81847 0.36910 1.00000
  As1 As 0.49370 0.73555 0.92250 1.00000
  As2 As 0.00630 0.81306 0.07750 1.00000
  As3 As 0.50630 0.26445 0.07750 1.00000
  As4 As 0.99370 0.18694 0.92250 1.00000
  As5 As 0.83818 0.62214 0.45945 1.00000
  As6 As 0.66182 0.16270 0.54055 1.00000
  As7 As 0.16182 0.37786 0.54055 1.00000
  As8 As 0.33818 0.83730 0.45945 1.00000
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