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BaZnS3

Alexandria ALEX

Alex-ID: agm002237367 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaZnS3
Alex-ID
agm002237367
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
228.34
ų
Cell a
6.5188
Å
Cell b
6.3602
Å
Cell c
6.3600
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnS3
S
6.00 · 60.0%
Zn
2.00 · 20.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3578
eV/atom
Formation energy
-1.2135
eV/atom
Corrected total energy
-43.3017
eV
Raw total energy
-39.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

BaS2 ZnS

Computed at

2018-07-14 04:34:05

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: agm002237367).

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 agm002237367
data_agm002237367
_cell_length_a     6.51878
_cell_length_b     6.36023
_cell_length_c     6.36004
_cell_angle_alpha  120.01198
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.33733
_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 0.25000 0.17345 0.34687 1.00000
  S2 S 0.75000 0.34685 0.17344 1.00000
  S3 S 0.75000 0.82663 0.17338 1.00000
  S4 S 0.25000 0.17337 0.82662 1.00000
  S5 S 0.75000 0.82655 0.65313 1.00000
  S6 S 0.25000 0.65315 0.82656 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Ba1 Ba 0.25000 0.66667 0.33333 1.00000
  Ba2 Ba 0.75000 0.33333 0.66667 1.00000
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