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Rb3Tm2SbTe6

Alexandria ALEX

Alex-ID: agm027448271 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tm2SbTe6
Alex-ID
agm027448271
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.70
ų
Cell a
10.9575
Å
Cell b
10.9575
Å
Cell c
10.0239
Å
α angle
69.46
°
β angle
69.46
°
γ angle
23.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tm2SbTe6
Rb
3.00 · 25.0%
Tm
2.00 · 16.7%
Sb
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.0771
eV/atom
Corrected total energy
-47.7432
eV
Raw total energy
-47.7432
eV

Electronic Structure

Indirect band gap
1.5763
eV
Direct band gap
1.6270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3Sb7Te12 Rb3SbTe3 RbTmTe2

Computed at

2024-10-02 00:36:00.487037

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: agm027448271).

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 agm027448271
data_agm027448271
_cell_length_a     10.95747
_cell_length_b     10.95747
_cell_length_c     10.02394
_cell_angle_alpha  69.45543
_cell_angle_beta   69.45543
_cell_angle_gamma  23.70607
_cell_volume       451.69658
_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 0.16585 0.16585 0.16492 1.00000
  Rb3 Rb 0.83415 0.83415 0.83508 1.00000
  Tm1 Tm 0.16800 0.16800 0.66369 1.00000
  Tm2 Tm 0.83200 0.83200 0.33631 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.65576 0.65576 0.88253 1.00000
  Te2 Te 0.32192 0.32192 0.55526 1.00000
  Te3 Te 0.34424 0.34424 0.11747 1.00000
  Te4 Te 0.98585 0.98585 0.22369 1.00000
  Te5 Te 0.01415 0.01415 0.77631 1.00000
  Te6 Te 0.67808 0.67808 0.44474 1.00000
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