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Rb2Zr3(CuS4)2

Alexandria ALEX

Alex-ID: agm009206743 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Zr3(CuS4)2
Alex-ID
agm009206743
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.10
ų
Cell a
7.8208
Å
Cell b
7.8208
Å
Cell c
14.2973
Å
α angle
64.59
°
β angle
64.59
°
γ angle
27.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zr3(CuS4)2
Rb
2.00 · 13.3%
Zr
3.00 · 20.0%
Cu
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6730
eV/atom
Corrected total energy
-94.0142
eV
Raw total energy
-88.7065
eV

Electronic Structure

Indirect band gap
0.7261
eV
Direct band gap
0.7796
eV
DOS at Fermi level
-0.0696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

Rb2Zr3(CuS4)2

Computed at

2024-03-08 07:39:12.546634

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: agm009206743).

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 agm009206743
data_agm009206743
_cell_length_a     7.82081
_cell_length_b     7.82081
_cell_length_c     14.29732
_cell_angle_alpha  64.59076
_cell_angle_beta   64.59076
_cell_angle_gamma  27.82157
_cell_volume       366.10316
_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
  Rb1 Rb 0.83228 0.83228 0.29826 1.00000
  Rb2 Rb 0.16772 0.16772 0.70174 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.83909 0.83909 0.87901 1.00000
  Zr3 Zr 0.16091 0.16091 0.12099 1.00000
  Cu1 Cu 0.44714 0.44714 0.69438 1.00000
  Cu2 Cu 0.55286 0.55286 0.30562 1.00000
  S1 S 0.85623 0.85623 0.68964 1.00000
  S2 S 0.14377 0.14377 0.31036 1.00000
  S3 S 0.79347 0.79347 0.07617 1.00000
  S4 S 0.20653 0.20653 0.92383 1.00000
  S5 S 0.46564 0.46564 0.84530 1.00000
  S6 S 0.53436 0.53436 0.15470 1.00000
  S7 S 0.59332 0.59332 0.54556 1.00000
  S8 S 0.40668 0.40668 0.45444 1.00000
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