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Ti2ZnS4

Alexandria ALEX

Alex-ID: agm005222593 · Space group: Imma (#74)

Basic Information

Formula
Ti2ZnS4
Alex-ID
agm005222593
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
250.44
ų
Cell a
7.0518
Å
Cell b
7.0518
Å
Cell c
7.0518
Å
α angle
119.67
°
β angle
118.97
°
γ angle
91.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ZnS4
Ti
4.00 · 28.6%
Zn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-1.4419
eV/atom
Corrected total energy
-87.3429
eV
Raw total energy
-82.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
10.5606
Total magnetisation
0.0712
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Ti3S4 Ti7S12 ZnS

Computed at

2023-05-06 21:03:28.908343

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: agm005222593).

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 agm005222593
data_agm005222593
_cell_length_a     7.05183
_cell_length_b     7.05183
_cell_length_c     7.05183
_cell_angle_alpha  119.67203
_cell_angle_beta   118.97235
_cell_angle_gamma  91.17912
_cell_volume       250.43715
_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
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74872 0.25830 0.00958 1.00000
  S2 S 0.24376 0.74907 0.49469 1.00000
  S3 S 0.74872 0.73914 0.49042 1.00000
  S4 S 0.24562 0.25093 0.99469 1.00000
  S5 S 0.25128 0.26086 0.50958 1.00000
  S6 S 0.75624 0.25093 0.50531 1.00000
  S7 S 0.75438 0.74907 0.00531 1.00000
  S8 S 0.25128 0.74170 0.99042 1.00000
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