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RbTb2(CuS2)2

Alexandria ALEX

Alex-ID: agm004559697 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbTb2(CuS2)2
Alex-ID
agm004559697
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.95
ų
Cell a
3.6571
Å
Cell b
8.9766
Å
Cell c
8.9143
Å
α angle
128.86
°
β angle
90.00
°
γ angle
101.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTb2(CuS2)2
Rb
1.00 · 11.1%
Tb
2.00 · 22.2%
Cu
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3127
eV/atom
Formation energy
-1.4452
eV/atom
Corrected total energy
-48.0686
eV
Raw total energy
-45.4148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_191_spg12

Decomposition

RbTb2CuS4 Cu

Computed at

2022-06-19 21:52:50.654602

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: agm004559697).

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 agm004559697
data_agm004559697
_cell_length_a     3.65708
_cell_length_b     8.97657
_cell_length_c     8.91428
_cell_angle_alpha  128.85690
_cell_angle_beta   90.00000
_cell_angle_gamma  101.75348
_cell_volume       219.94698
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.88496 0.76991 0.37553 1.00000
  Tb2 Tb 0.11504 0.23009 0.62447 1.00000
  Cu1 Cu 0.31668 0.63335 0.03034 1.00000
  Cu2 Cu 0.68332 0.36665 0.96966 1.00000
  S1 S 0.76682 0.53363 0.81607 1.00000
  S2 S 0.23318 0.46637 0.18393 1.00000
  S3 S 0.48775 0.97551 0.30352 1.00000
  S4 S 0.51225 0.02449 0.69648 1.00000
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