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ZrTa2(AgS3)2

Alexandria ALEX

Alex-ID: agm004585605 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZrTa2(AgS3)2
Alex-ID
agm004585605
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.96
ų
Cell a
6.0652
Å
Cell b
6.0652
Å
Cell c
8.5095
Å
α angle
102.49
°
β angle
102.49
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa2(AgS3)2
Zr
1.00 · 9.1%
Ta
2.00 · 18.2%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-1.2174
eV/atom
Corrected total energy
-76.1125
eV
Raw total energy
-72.1317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
6.1921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_259_spg12

Decomposition

Ta4AgS8 ZrS2 Ag

Computed at

2022-06-25 02:59:28.731024

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: agm004585605).

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 agm004585605
data_agm004585605
_cell_length_a     6.06525
_cell_length_b     6.06525
_cell_length_c     8.50948
_cell_angle_alpha  102.48505
_cell_angle_beta   102.48505
_cell_angle_gamma  119.84522
_cell_volume       244.96214
_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 0.50000 1.00000
  Ta1 Ta 0.36027 0.63973 0.50000 1.00000
  Ta2 Ta 0.63973 0.36027 0.50000 1.00000
  Ag1 Ag 0.69742 0.30258 0.00000 1.00000
  Ag2 Ag 0.30258 0.69742 0.00000 1.00000
  S1 S 0.79935 0.79935 0.71377 1.00000
  S2 S 0.11139 0.46576 0.68838 1.00000
  S3 S 0.20065 0.20065 0.28623 1.00000
  S4 S 0.46576 0.11139 0.68838 1.00000
  S5 S 0.88861 0.53424 0.31162 1.00000
  S6 S 0.53424 0.88861 0.31162 1.00000
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