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Sr8(SnAs)3

Alexandria ALEX

Alex-ID: agm009901439 · Space group: C2 (#5)

Basic Information

Formula
Sr8(SnAs)3
Alex-ID
agm009901439
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
520.45
ų
Cell a
8.0199
Å
Cell b
8.0199
Å
Cell c
10.5069
Å
α angle
61.49
°
β angle
61.49
°
γ angle
73.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8(SnAs)3
Sr
8.00 · 57.1%
Sn
3.00 · 21.4%
As
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.7842
eV/atom
Corrected total energy
-50.4523
eV
Raw total energy
-50.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9799
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_124_spg12

Decomposition

Sr2Sn Sr3As2 SrSn

Computed at

2024-03-22 07:13:45.956597

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: agm009901439).

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 agm009901439
data_agm009901439
_cell_length_a     8.01994
_cell_length_b     8.01994
_cell_length_c     10.50687
_cell_angle_alpha  61.49259
_cell_angle_beta   61.49259
_cell_angle_gamma  73.47105
_cell_volume       520.44717
_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 0.27571 0.64274 0.77330 1.00000
  Sr2 Sr 0.59719 0.21380 0.87900 1.00000
  Sr3 Sr 0.78620 0.40281 0.12100 1.00000
  Sr4 Sr 0.35726 0.72429 0.22670 1.00000
  Sr5 Sr 0.19059 0.25148 0.29460 1.00000
  Sr6 Sr 0.16459 0.15188 0.76781 1.00000
  Sr7 Sr 0.74852 0.80941 0.70540 1.00000
  Sr8 Sr 0.84812 0.83541 0.23219 1.00000
  Sn1 Sn 0.58820 0.41180 0.50000 1.00000
  Sn2 Sn 0.93244 0.48157 0.53445 1.00000
  Sn3 Sn 0.51843 0.06756 0.46555 1.00000
  As1 As 0.16082 0.12896 0.06969 1.00000
  As2 As 0.87104 0.83918 0.93031 1.00000
  As3 As 0.46089 0.53911 0.00000 1.00000
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