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Cs2Sr(ZnSn)2

Alexandria ALEX

Alex-ID: agm025697995 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Sr(ZnSn)2
Alex-ID
agm025697995
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.43
ų
Cell a
4.7640
Å
Cell b
4.7640
Å
Cell c
15.2047
Å
α angle
81.41
°
β angle
98.59
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(ZnSn)2
Cs
2.00 · 28.6%
Sr
1.00 · 14.3%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2901
eV/atom
Corrected total energy
-15.9955
eV
Raw total energy
-15.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
2.5944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

SrZnSn SrZn11 Cs CsSn

Computed at

2025-06-06 08:52:21

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: agm025697995).

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 agm025697995
data_agm025697995
_cell_length_a     4.76402
_cell_length_b     4.76402
_cell_length_c     15.20475
_cell_angle_alpha  81.41107
_cell_angle_beta   98.58893
_cell_angle_gamma  119.98072
_cell_volume       294.43133
_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
  Cs1 Cs 0.10579 0.89421 0.82869 1.00000
  Cs2 Cs 0.89421 0.10579 0.17131 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.62285 0.37715 0.36311 1.00000
  Zn2 Zn 0.37715 0.62285 0.63689 1.00000
  Sn1 Sn 0.71411 0.28589 0.64819 1.00000
  Sn2 Sn 0.28589 0.71411 0.35181 1.00000
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