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Rb2Te4Se5

Alexandria ALEX

Alex-ID: agm005665226 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Te4Se5
Alex-ID
agm005665226
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.59
ų
Cell a
14.7659
Å
Cell b
6.5348
Å
Cell c
4.4303
Å
α angle
68.92
°
β angle
98.39
°
γ angle
93.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Te4Se5
Rb
2.00 · 18.2%
Te
4.00 · 36.4%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-35.7085
eV
Raw total energy
-35.7085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.0548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1101_spg2

Decomposition

RbTeSe3 Rb2TeSe4 Te

Computed at

2023-06-22 16:05:39.635480

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: agm005665226).

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 agm005665226
data_agm005665226
_cell_length_a     14.76593
_cell_length_b     6.53477
_cell_length_c     4.43033
_cell_angle_alpha  68.92205
_cell_angle_beta   98.38612
_cell_angle_gamma  93.71434
_cell_volume       394.58826
_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 0.71555 0.74174 0.22196 1.00000
  Rb2 Rb 0.28449 0.25862 0.77995 1.00000
  Te1 Te 0.49495 0.67452 0.65000 1.00000
  Te2 Te 0.50499 0.32828 0.34735 1.00000
  Te3 Te 0.91888 0.22015 0.63437 1.00000
  Te4 Te 0.08119 0.77811 0.36655 1.00000
  Se1 Se 0.91464 0.81135 0.81843 1.00000
  Se2 Se 0.08501 0.18686 0.18230 1.00000
  Se3 Se 0.50008 0.00112 0.99828 1.00000
  Se4 Se 0.79838 0.28767 0.93193 1.00000
  Se5 Se 0.20185 0.71158 0.06888 1.00000
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