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Zr(AgS)5

Alexandria ALEX

Alex-ID: agm003673358 · Space group: C2/m (#12)

Basic Information

Formula
Zr(AgS)5
Alex-ID
agm003673358
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.74
ų
Cell a
5.1147
Å
Cell b
6.6660
Å
Cell c
7.3901
Å
α angle
104.69
°
β angle
90.00
°
γ angle
112.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(AgS)5
Zr
1.00 · 9.1%
Ag
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.6253
eV/atom
Corrected total energy
-50.3201
eV
Raw total energy
-47.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Ag2S ZrS3 Ag

Computed at

2022-04-09 18:08:57.914871

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: agm003673358).

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 agm003673358
data_agm003673358
_cell_length_a     5.11468
_cell_length_b     6.66595
_cell_length_c     7.39014
_cell_angle_alpha  104.69079
_cell_angle_beta   90.00000
_cell_angle_gamma  112.55948
_cell_volume       223.73603
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.63596 0.27191 0.38138 1.00000
  Ag2 Ag 0.66521 0.33041 0.82134 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.33479 0.66959 0.17866 1.00000
  Ag5 Ag 0.36404 0.72809 0.61862 1.00000
  S1 S 0.85017 0.70034 0.18603 1.00000
  S2 S 0.83920 0.67840 0.67965 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.16080 0.32160 0.32035 1.00000
  S5 S 0.14983 0.29966 0.81397 1.00000
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