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RbZnCuS2

Alexandria ALEX

Alex-ID: agm040674579 · Space group: I-4m2 (#119)

Basic Information

Formula
RbZnCuS2
Alex-ID
agm040674579
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
108.07
ų
Cell a
3.9458
Å
Cell b
3.9458
Å
Cell c
7.4824
Å
α angle
74.70
°
β angle
105.30
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnCuS2
Rb
1.00 · 20.0%
Zn
1.00 · 20.0%
Cu
1.00 · 20.0%
S
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.9959
eV/atom
Corrected total energy
-19.6403
eV
Raw total energy
-18.3134
eV

Electronic Structure

Indirect band gap
1.1159
eV
Direct band gap
1.1159
eV
DOS at Fermi level
-0.0048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

RbCu3S2 Rb2Zn3S4

Computed at

2025-04-16 18:13:26

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: agm040674579).

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 agm040674579
data_agm040674579
_cell_length_a     3.94585
_cell_length_b     3.94585
_cell_length_c     7.48242
_cell_angle_alpha  74.69738
_cell_angle_beta   105.30262
_cell_angle_gamma  89.95274
_cell_volume       108.07325
_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 0.99964 0.99964 0.50000 1.00000
  Zn1 Zn 0.25021 0.25021 0.00000 1.00000
  Cu1 Cu 0.75015 0.75015 0.00000 1.00000
  S1 S 0.64949 0.35074 0.79892 1.00000
  S2 S 0.35074 0.64949 0.20108 1.00000
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