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Rb4Te2Se5

Alexandria ALEX

Alex-ID: agm005656995 · Space group: Cm (#8)

Basic Information

Formula
Rb4Te2Se5
Alex-ID
agm005656995
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
467.62
ų
Cell a
7.1703
Å
Cell b
7.1703
Å
Cell c
9.8439
Å
α angle
94.60
°
β angle
94.60
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Te2Se5
Rb
4.00 · 36.4%
Te
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.7058
eV/atom
Corrected total energy
-35.3707
eV
Raw total energy
-35.3707
eV

Electronic Structure

Indirect band gap
0.9221
eV
Direct band gap
1.1039
eV
DOS at Fermi level
-0.0689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1082_spg8

Decomposition

Rb2TeSe2 Rb2TeSe3

Computed at

2023-06-22 14:48:55.063336

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: agm005656995).

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 agm005656995
data_agm005656995
_cell_length_a     7.17031
_cell_length_b     7.17030
_cell_length_c     9.84391
_cell_angle_alpha  94.60214
_cell_angle_beta   94.60219
_cell_angle_gamma  68.17395
_cell_volume       467.61847
_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 0.92238 0.92238 0.08644 1.00000
  Rb2 Rb 0.99623 0.99623 0.54452 1.00000
  Rb3 Rb 0.39416 0.39416 0.12341 1.00000
  Rb4 Rb 0.63159 0.63159 0.82421 1.00000
  Te1 Te 0.32898 0.32898 0.64784 1.00000
  Te2 Te 0.68682 0.68682 0.32060 1.00000
  Se1 Se 0.12540 0.63402 0.79394 1.00000
  Se2 Se 0.90658 0.41736 0.15717 1.00000
  Se3 Se 0.41736 0.90658 0.15717 1.00000
  Se4 Se 0.63402 0.12540 0.79394 1.00000
  Se5 Se 0.49952 0.49952 0.47951 1.00000
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