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Zr5CS5

Alexandria ALEX

Alex-ID: agm003673366 · Space group: C2/m (#12)

Basic Information

Formula
Zr5CS5
Alex-ID
agm003673366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.20
ų
Cell a
5.1166
Å
Cell b
6.2744
Å
Cell c
7.3149
Å
α angle
106.96
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5CS5
Zr
5.00 · 45.5%
C
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-1.7456
eV/atom
Corrected total energy
-91.8032
eV
Raw total energy
-88.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
5.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Zr2S3 Zr2CS ZrS

Computed at

2022-04-09 10:32:07.328587

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: agm003673366).

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 agm003673366
data_agm003673366
_cell_length_a     5.11655
_cell_length_b     6.27440
_cell_length_c     7.31491
_cell_angle_alpha  106.95550
_cell_angle_beta   90.00000
_cell_angle_gamma  114.06247
_cell_volume       203.19542
_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 0.84673 0.69346 0.14018 1.00000
  Zr2 Zr 0.85701 0.71402 0.70745 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.14299 0.28598 0.29255 1.00000
  Zr5 Zr 0.15327 0.30654 0.85982 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  S1 S 0.67423 0.34846 0.33620 1.00000
  S2 S 0.65988 0.31977 0.81274 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.34012 0.68023 0.18726 1.00000
  S5 S 0.32577 0.65154 0.66380 1.00000
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