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ZrBiS2

Alexandria ALEX

Alex-ID: agm005803516 · Space group: C2/c (#15)

Basic Information

Formula
ZrBiS2
Alex-ID
agm005803516
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
197.44
ų
Cell a
3.5754
Å
Cell b
6.2165
Å
Cell c
9.1143
Å
α angle
83.97
°
β angle
78.59
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBiS2
Zr
2.00 · 25.0%
Bi
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-1.3941
eV/atom
Corrected total energy
-52.5207
eV
Raw total energy
-49.8669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
3.8982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

ZrS2 Bi

Computed at

2023-07-13 15:04:39.135340

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: agm005803516).

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 agm005803516
data_agm005803516
_cell_length_a     3.57545
_cell_length_b     6.21654
_cell_length_c     9.11429
_cell_angle_alpha  83.97283
_cell_angle_beta   78.58645
_cell_angle_gamma  89.92495
_cell_volume       197.43919
_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 0.03744 0.17076 0.30197 1.00000
  Zr2 Zr 0.53743 0.67076 0.30197 1.00000
  Bi1 Bi 0.22411 0.92049 0.80192 1.00000
  Bi2 Bi 0.85078 0.42113 0.80201 1.00000
  S1 S 0.62785 0.36506 0.12629 1.00000
  S2 S 0.95141 0.47642 0.47755 1.00000
  S3 S 0.44706 0.97647 0.47764 1.00000
  S4 S 0.12346 0.86510 0.12638 1.00000
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