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Sr3(ZnSn)2

Alexandria ALEX

Alex-ID: agm009654477 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3(ZnSn)2
Alex-ID
agm009654477
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.60
ų
Cell a
11.7834
Å
Cell b
11.7834
Å
Cell c
4.2147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ZnSn)2
Sr
3.00 · 42.9%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.4313
eV/atom
Corrected total energy
-18.6496
eV
Raw total energy
-18.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
2.4352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

SrZn5 Sr2Sn SrZnSn

Computed at

2024-04-06 15:00:54

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: agm009654477).

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 agm009654477
data_agm009654477
_cell_length_a     11.78335
_cell_length_b     11.78335
_cell_length_c     4.21467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.90696
_cell_volume       210.60237
_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 0.66426 0.33574 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.33574 0.66426 0.00000 1.00000
  Zn1 Zn 0.78103 0.21897 0.50000 1.00000
  Zn2 Zn 0.21897 0.78103 0.50000 1.00000
  Sn1 Sn 0.91060 0.08940 0.50000 1.00000
  Sn2 Sn 0.08940 0.91060 0.50000 1.00000
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