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Ba2TiZnS5

Alexandria ALEX

Alex-ID: agm005149891 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2TiZnS5
Alex-ID
agm005149891
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
447.08
ų
Cell a
3.9290
Å
Cell b
9.2831
Å
Cell c
12.5417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TiZnS5
Ba
4.00 · 22.2%
Ti
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-1.8613
eV/atom
Corrected total energy
-100.8153
eV
Raw total energy
-94.1807
eV

Electronic Structure

Indirect band gap
0.5343
eV
Direct band gap
0.5448
eV
DOS at Fermi level
-0.3138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ba2TiS4 ZnS

Computed at

2023-01-19 13:52:55.287490

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: agm005149891).

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 agm005149891
data_agm005149891
_cell_length_a     3.92902
_cell_length_b     9.28314
_cell_length_c     12.54171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.21738
_cell_volume       447.08192
_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
  Ba1 Ba 0.87234 0.74469 0.80518 1.00000
  Ba2 Ba 0.11666 0.23332 0.69458 1.00000
  Ba3 Ba 0.12766 0.25531 0.30518 1.00000
  Ba4 Ba 0.88334 0.76668 0.19458 1.00000
  Ti1 Ti 0.78690 0.57380 0.51540 1.00000
  Ti2 Ti 0.21310 0.42620 0.01540 1.00000
  Zn1 Zn 0.56515 0.13029 0.94751 1.00000
  Zn2 Zn 0.43485 0.86971 0.44751 1.00000
  S1 S 0.34112 0.68224 0.00354 1.00000
  S2 S 0.69804 0.39608 0.88048 1.00000
  S3 S 0.50298 0.00597 0.78952 1.00000
  S4 S 0.28643 0.57285 0.63997 1.00000
  S5 S 0.92618 0.85236 0.54779 1.00000
  S6 S 0.65888 0.31776 0.50354 1.00000
  S7 S 0.30196 0.60392 0.38048 1.00000
  S8 S 0.49702 0.99403 0.28952 1.00000
  S9 S 0.71357 0.42715 0.13997 1.00000
  S10 S 0.07382 0.14764 0.04779 1.00000
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