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ZrCuBi2S5

Alexandria ALEX

Alex-ID: agm005157776 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrCuBi2S5
Alex-ID
agm005157776
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
402.98
ų
Cell a
3.7163
Å
Cell b
8.5632
Å
Cell c
12.9721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCuBi2S5
Zr
2.00 · 11.1%
Cu
2.00 · 11.1%
Bi
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.9983
eV/atom
Corrected total energy
-100.1841
eV
Raw total energy
-93.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Zr4CuS8 Bi2S3 Cu

Computed at

2023-01-19 13:52:53.707516

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: agm005157776).

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 agm005157776
data_agm005157776
_cell_length_a     3.71628
_cell_length_b     8.56319
_cell_length_c     12.97210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.53238
_cell_volume       402.97746
_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 0.81269 0.62537 0.52382 1.00000
  Zr2 Zr 0.18731 0.37463 0.02382 1.00000
  Cu1 Cu 0.56369 0.12738 0.94362 1.00000
  Cu2 Cu 0.43631 0.87262 0.44362 1.00000
  Bi1 Bi 0.87829 0.75658 0.81418 1.00000
  Bi2 Bi 0.11142 0.22285 0.65116 1.00000
  Bi3 Bi 0.12171 0.24342 0.31418 1.00000
  Bi4 Bi 0.88858 0.77715 0.15116 1.00000
  S1 S 0.35243 0.70486 0.00111 1.00000
  S2 S 0.69502 0.39004 0.88909 1.00000
  S3 S 0.49359 0.98718 0.79073 1.00000
  S4 S 0.27982 0.55963 0.66422 1.00000
  S5 S 0.95968 0.91936 0.54603 1.00000
  S6 S 0.64757 0.29514 0.50111 1.00000
  S7 S 0.30498 0.60996 0.38909 1.00000
  S8 S 0.50641 0.01282 0.29073 1.00000
  S9 S 0.72018 0.44037 0.16422 1.00000
  S10 S 0.04032 0.08064 0.04603 1.00000
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