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Sr4ZnSn

Alexandria ALEX

Alex-ID: agm003751237 · Space group: C2/c (#15)

Basic Information

Formula
Sr4ZnSn
Alex-ID
agm003751237
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.44
ų
Cell a
7.1647
Å
Cell b
9.1128
Å
Cell c
9.2336
Å
α angle
114.92
°
β angle
107.24
°
γ angle
100.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4ZnSn
Sr
8.00 · 66.7%
Zn
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.3017
eV/atom
Corrected total energy
-27.6983
eV
Raw total energy
-27.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
10.2506
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sr2Zn Sr2Sn

Computed at

2022-04-19 12:01:40.389393

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: agm003751237).

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 agm003751237
data_agm003751237
_cell_length_a     7.16466
_cell_length_b     9.11282
_cell_length_c     9.23362
_cell_angle_alpha  114.92390
_cell_angle_beta   107.23738
_cell_angle_gamma  100.70185
_cell_volume       487.43973
_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 0.01823 0.24289 0.88237 1.00000
  Sr2 Sr 0.78560 0.69537 0.64327 1.00000
  Sr3 Sr 0.36413 0.63947 0.88237 1.00000
  Sr4 Sr 0.35768 0.94790 0.64327 1.00000
  Sr5 Sr 0.64232 0.05210 0.35673 1.00000
  Sr6 Sr 0.63587 0.36053 0.11763 1.00000
  Sr7 Sr 0.21440 0.30463 0.35673 1.00000
  Sr8 Sr 0.98177 0.75711 0.11763 1.00000
  Zn1 Zn 0.24421 0.99421 0.98841 1.00000
  Zn2 Zn 0.75579 0.00579 0.01159 1.00000
  Sn1 Sn 0.38724 0.63724 0.27449 1.00000
  Sn2 Sn 0.61276 0.36276 0.72551 1.00000
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