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Zr2(SeS)3

Alexandria ALEX

Alex-ID: agm005491235 · Space group: Pm (#6)

Basic Information

Formula
Zr2(SeS)3
Alex-ID
agm005491235
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
200.77
ų
Cell a
3.7328
Å
Cell b
5.3955
Å
Cell c
10.0358
Å
α angle
83.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(SeS)3
Zr
2.00 · 25.0%
Se
3.00 · 37.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.3517
eV/atom
Corrected total energy
-50.7640
eV
Raw total energy
-48.7736
eV

Electronic Structure

Indirect band gap
0.5536
eV
Direct band gap
0.5700
eV
DOS at Fermi level
-0.0138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_96_spg6

Decomposition

ZrSe3 ZrS3

Computed at

2023-03-19 04:41:00.991993

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: agm005491235).

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 agm005491235
data_agm005491235
_cell_length_a     3.73284
_cell_length_b     5.39548
_cell_length_c     10.03578
_cell_angle_alpha  83.35121
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.76585
_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
  Zr1 Zr 0.50000 0.28208 0.35031 1.00000
  Zr2 Zr 0.00000 0.71979 0.65240 1.00000
  Se1 Se 0.00000 0.52100 0.17503 1.00000
  Se2 Se 0.50000 0.76165 0.44864 1.00000
  Se3 Se 0.00000 0.24119 0.55452 1.00000
  S1 S 0.50000 0.87852 0.80714 1.00000
  S2 S 0.00000 0.10266 0.20577 1.00000
  S3 S 0.50000 0.49309 0.80619 1.00000
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