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ZrAgBi2S5

Alexandria ALEX

Alex-ID: agm005158458 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrAgBi2S5
Alex-ID
agm005158458
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
428.76
ų
Cell a
3.7610
Å
Cell b
8.6540
Å
Cell c
13.4963
Å
α angle
89.98
°
β angle
90.00
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAgBi2S5
Zr
2.00 · 11.1%
Ag
2.00 · 11.1%
Bi
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.9361
eV/atom
Corrected total energy
-96.4461
eV
Raw total energy
-89.8115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.6720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_298_spg36

Decomposition

Bi2S3 ZrS2 Ag

Computed at

2023-01-19 13:53:15.191170

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: agm005158458).

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 agm005158458
data_agm005158458
_cell_length_a     3.76099
_cell_length_b     8.65401
_cell_length_c     13.49629
_cell_angle_alpha  89.97927
_cell_angle_beta   89.99996
_cell_angle_gamma  102.56137
_cell_volume       428.75811
_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 0.79727 0.59457 0.52808 1.00000
  Zr2 Zr 0.20271 0.40540 0.02808 1.00000
  Ag1 Ag 0.56721 0.13472 0.93729 1.00000
  Ag2 Ag 0.43279 0.86527 0.43732 1.00000
  Bi1 Bi 0.87767 0.75719 0.80873 1.00000
  Bi2 Bi 0.10149 0.20276 0.64221 1.00000
  Bi3 Bi 0.12235 0.24286 0.30865 1.00000
  Bi4 Bi 0.89845 0.79711 0.14222 1.00000
  S1 S 0.36775 0.73524 0.00001 1.00000
  S2 S 0.71473 0.42938 0.89945 1.00000
  S3 S 0.49092 0.98315 0.78032 1.00000
  S4 S 0.26557 0.53098 0.66228 1.00000
  S5 S 0.93981 0.87963 0.56558 1.00000
  S6 S 0.63227 0.26480 0.50009 1.00000
  S7 S 0.28531 0.57069 0.39942 1.00000
  S8 S 0.50918 0.01705 0.28035 1.00000
  S9 S 0.73437 0.46890 0.16229 1.00000
  S10 S 0.06015 0.12030 0.06557 1.00000
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