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Rb4Tm3SbTe8

Alexandria ALEX

Alex-ID: agm043340264 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Tm3SbTe8
Alex-ID
agm043340264
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
600.40
ų
Cell a
9.9941
Å
Cell b
9.9941
Å
Cell c
9.9941
Å
α angle
53.61
°
β angle
53.61
°
γ angle
53.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tm3SbTe8
Rb
4.00 · 25.0%
Tm
3.00 · 18.8%
Sb
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1471
eV/atom
Corrected total energy
-64.8947
eV
Raw total energy
-64.8947
eV

Electronic Structure

Indirect band gap
1.5529
eV
Direct band gap
1.6714
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Rb3Sb7Te12 Rb3SbTe3 RbTmTe2

Computed at

2025-01-06 22:05:41

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: agm043340264).

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 agm043340264
data_agm043340264
_cell_length_a     9.99414
_cell_length_b     9.99414
_cell_length_c     9.99414
_cell_angle_alpha  53.61233
_cell_angle_beta   53.61233
_cell_angle_gamma  53.61233
_cell_volume       600.40189
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.72941 0.23326 0.23326 1.00000
  Te2 Te 0.23326 0.72941 0.23326 1.00000
  Te3 Te 0.26766 0.26766 0.26766 1.00000
  Te4 Te 0.23326 0.23326 0.72941 1.00000
  Te5 Te 0.76674 0.76674 0.27059 1.00000
  Te6 Te 0.73234 0.73234 0.73234 1.00000
  Te7 Te 0.76674 0.27059 0.76674 1.00000
  Te8 Te 0.27059 0.76674 0.76674 1.00000
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