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Zr4S3O4

Alexandria ALEX

Alex-ID: agm002303192 · Space group: Amm2 (#38)

Basic Information

Formula
Zr4S3O4
Alex-ID
agm002303192
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
157.34
ų
Cell a
3.4261
Å
Cell b
5.8762
Å
Cell c
8.1703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4S3O4
S
3.00 · 27.3%
O
4.00 · 36.4%
Zr
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-2.7448
eV/atom
Corrected total energy
-96.6004
eV
Raw total energy
-91.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
4.9181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

Zr2S3 ZrO2

Computed at

2019-01-11 05:42:13

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: agm002303192).

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 agm002303192
data_agm002303192
_cell_length_a     3.42613
_cell_length_b     5.87618
_cell_length_c     8.17029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95088
_cell_volume       157.34263
_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 0.37615 0.75097 0.31740 1.00000
  S2 S 0.37615 0.75097 0.68260 1.00000
  S3 S 0.28666 0.57476 0.00000 1.00000
  O1 O 0.63297 0.26578 0.50000 1.00000
  O2 O 0.58732 0.17552 0.00000 1.00000
  O3 O 0.08272 0.16530 0.74529 1.00000
  O4 O 0.08272 0.16530 0.25471 1.00000
  Zr1 Zr 0.70040 0.40077 0.76930 1.00000
  Zr2 Zr 0.70040 0.40077 0.23070 1.00000
  Zr3 Zr 0.00810 0.01571 0.50000 1.00000
  Zr4 Zr 0.96520 0.93172 0.00000 1.00000
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