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Zr2SnS

Alexandria ALEX

Alex-ID: agm002885142 · Space group: I-42d (#122)

Basic Information

Formula
Zr2SnS
Alex-ID
agm002885142
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
228.48
ų
Cell a
5.7797
Å
Cell b
5.7797
Å
Cell c
7.9677
Å
α angle
68.73
°
β angle
68.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2SnS
S
2.00 · 25.0%
Sn
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8689
eV/atom
Formation energy
-0.4088
eV/atom
Corrected total energy
-53.7237
eV
Raw total energy
-52.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
9.5780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Zr5Sn3S ZrSn2 ZrS

Computed at

2016-11-07 12:41:53

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: agm002885142).

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 agm002885142
data_agm002885142
_cell_length_a     5.77971
_cell_length_b     5.77971
_cell_length_c     7.96768
_cell_angle_alpha  68.73408
_cell_angle_beta   68.73408
_cell_angle_gamma  90.00000
_cell_volume       228.48020
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.56256 0.12500 0.25000 1.00000
  Zr2 Zr 0.18744 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.43744 0.75000 1.00000
  Zr4 Zr 0.87500 0.81256 0.75000 1.00000
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