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Rb2TeAsS4

Alexandria ALEX

Alex-ID: agm004869984 · Space group: P1 (#1)

Basic Information

Formula
Rb2TeAsS4
Alex-ID
agm004869984
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
532.40
ų
Cell a
11.2134
Å
Cell b
8.6380
Å
Cell c
11.4493
Å
α angle
131.61
°
β angle
134.16
°
γ angle
77.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TeAsS4
Rb
4.00 · 25.0%
Te
2.00 · 12.5%
As
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.8904
eV/atom
Corrected total energy
-66.7185
eV
Raw total energy
-61.4108
eV

Electronic Structure

Indirect band gap
1.4638
eV
Direct band gap
1.5101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_822_spg1

Decomposition

Rb2TeS3 Rb3As7S12 RbAsS2 Te

Computed at

2023-02-08 13:42:07.608533

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: agm004869984).

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 agm004869984
data_agm004869984
_cell_length_a     11.21340
_cell_length_b     8.63802
_cell_length_c     11.44932
_cell_angle_alpha  131.60935
_cell_angle_beta   134.15869
_cell_angle_gamma  77.09582
_cell_volume       532.39967
_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 0.48718 0.93742 0.93372 1.00000
  Rb2 Rb 0.51708 0.14380 0.56877 1.00000
  Rb3 Rb 0.01012 0.84258 0.36066 1.00000
  Rb4 Rb 0.49358 0.54309 0.06880 1.00000
  Te1 Te 0.01978 0.35381 0.86202 1.00000
  Te2 Te 0.95879 0.54838 0.58695 1.00000
  As1 As 0.55838 0.57644 0.52030 1.00000
  As2 As 0.97069 0.15002 0.15247 1.00000
  S1 S 0.15250 0.67888 0.95931 1.00000
  S2 S 0.74781 0.10424 0.45242 1.00000
  S3 S 0.36735 0.73855 0.46568 1.00000
  S4 S 0.80132 0.34911 0.14162 1.00000
  S5 S 0.77217 0.78427 0.92186 1.00000
  S6 S 0.75344 0.75647 0.58777 1.00000
  S7 S 0.17212 0.31322 0.52242 1.00000
  S8 S 0.21769 0.17970 0.89523 1.00000
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