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Sr2TiZnS5

Alexandria ALEX

Alex-ID: agm005149890 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2TiZnS5
Alex-ID
agm005149890
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
401.90
ų
Cell a
3.8343
Å
Cell b
8.8362
Å
Cell c
12.1518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TiZnS5
Sr
4.00 · 22.2%
Ti
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.8696
eV/atom
Corrected total energy
-100.0314
eV
Raw total energy
-93.3968
eV

Electronic Structure

Indirect band gap
0.4816
eV
Direct band gap
0.4914
eV
DOS at Fermi level
-0.2021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ti2S5 Sr(TiS2)8 SrS ZnS

Computed at

2023-01-19 13:53:43.898709

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: agm005149890).

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 agm005149890
data_agm005149890
_cell_length_a     3.83431
_cell_length_b     8.83617
_cell_length_c     12.15180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.53094
_cell_volume       401.90332
_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 0.87267 0.74535 0.80600 1.00000
  Sr2 Sr 0.11050 0.22099 0.68584 1.00000
  Sr3 Sr 0.12733 0.25465 0.30600 1.00000
  Sr4 Sr 0.88950 0.77901 0.18584 1.00000
  Ti1 Ti 0.78574 0.57149 0.51727 1.00000
  Ti2 Ti 0.21426 0.42851 0.01727 1.00000
  Zn1 Zn 0.56068 0.12136 0.94733 1.00000
  Zn2 Zn 0.43932 0.87864 0.44733 1.00000
  S1 S 0.35012 0.70023 0.00258 1.00000
  S2 S 0.69942 0.39884 0.87936 1.00000
  S3 S 0.50071 0.00143 0.78159 1.00000
  S4 S 0.28270 0.56541 0.65047 1.00000
  S5 S 0.93105 0.86210 0.55353 1.00000
  S6 S 0.64988 0.29977 0.50258 1.00000
  S7 S 0.30058 0.60116 0.37936 1.00000
  S8 S 0.49929 0.99857 0.28159 1.00000
  S9 S 0.71730 0.43459 0.15047 1.00000
  S10 S 0.06895 0.13790 0.05353 1.00000
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