Navigation

HEAS Data Platform · Materials Science Database

Rb2InSbTe4

Alexandria ALEX

Alex-ID: agm004770331 · Space group: Fddd (#70)

Basic Information

Formula
Rb2InSbTe4
Alex-ID
agm004770331
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
725.52
ų
Cell a
7.1317
Å
Cell b
8.6264
Å
Cell c
13.4334
Å
α angle
83.70
°
β angle
74.61
°
γ angle
65.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InSbTe4
Rb
4.00 · 25.0%
In
2.00 · 12.5%
Sb
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-51.1284
eV
Raw total energy
-51.1284
eV

Electronic Structure

Indirect band gap
0.5040
eV
Direct band gap
0.7170
eV
DOS at Fermi level
-0.1943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Rb3Sb7Te12 Rb3SbTe3 RbInTe2

Computed at

2022-07-19 12:32:30.544628

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: agm004770331).

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 agm004770331
data_agm004770331
_cell_length_a     7.13170
_cell_length_b     8.62635
_cell_length_c     13.43344
_cell_angle_alpha  83.70045
_cell_angle_beta   74.60656
_cell_angle_gamma  65.58348
_cell_volume       725.52377
_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 0.18507 0.00000 0.62985 1.00000
  Rb2 Rb 0.81493 0.00000 0.37015 1.00000
  Rb3 Rb 0.56493 0.50000 0.87015 1.00000
  Rb4 Rb 0.93507 0.50000 0.12985 1.00000
  In1 In 0.25000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.30692 0.78691 0.12295 1.00000
  Te2 Te 0.21677 0.21309 0.87705 1.00000
  Te3 Te 0.90617 0.78691 0.87705 1.00000
  Te4 Te 0.57013 0.21309 0.12295 1.00000
  Te5 Te 0.44308 0.71309 0.37705 1.00000
  Te6 Te 0.53323 0.28691 0.62295 1.00000
  Te7 Te 0.84383 0.71309 0.62295 1.00000
  Te8 Te 0.17987 0.28691 0.37705 1.00000
Get direct link