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Rb3TeSe3

Alexandria ALEX

Alex-ID: agm003541663 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Rb3TeSe3
Alex-ID
agm003541663
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
639.23
ų
Cell a
7.0288
Å
Cell b
10.2476
Å
Cell c
10.2476
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TeSe3
Rb
6.00 · 42.9%
Te
2.00 · 14.3%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.7585
eV/atom
Corrected total energy
-43.6512
eV
Raw total energy
-43.6512
eV

Electronic Structure

Indirect band gap
0.0651
eV
Direct band gap
0.2102
eV
DOS at Fermi level
6.1997
Total magnetisation
1.9323
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Rb2TeSe2 RbSe

Computed at

2022-04-04 07:51:15.594914

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: agm003541663).

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 agm003541663
data_agm003541663
_cell_length_a     7.02884
_cell_length_b     10.24761
_cell_length_c     10.24761
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.23292
_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 0.75000 0.70952 0.63318 1.00000
  Rb2 Rb 0.75000 0.36682 0.07635 1.00000
  Rb3 Rb 0.75000 0.92365 0.29048 1.00000
  Rb4 Rb 0.25000 0.29048 0.36682 1.00000
  Rb5 Rb 0.25000 0.63318 0.92365 1.00000
  Rb6 Rb 0.25000 0.07635 0.70952 1.00000
  Te1 Te 0.25000 0.66667 0.33333 1.00000
  Te2 Te 0.75000 0.33333 0.66667 1.00000
  Se1 Se 0.25000 0.69456 0.60975 1.00000
  Se2 Se 0.25000 0.39025 0.08480 1.00000
  Se3 Se 0.25000 0.91520 0.30544 1.00000
  Se4 Se 0.75000 0.30544 0.39025 1.00000
  Se5 Se 0.75000 0.60975 0.91520 1.00000
  Se6 Se 0.75000 0.08480 0.69456 1.00000
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