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K3Rb7Te2

Alexandria ALEX

Alex-ID: agm101922012 · Space group: R-3m (#166)

Basic Information

Formula
K3Rb7Te2
Alex-ID
agm101922012
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
923.89
ų
Cell a
9.4844
Å
Cell b
9.4844
Å
Cell c
13.0707
Å
α angle
68.67
°
β angle
111.33
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb7Te2
K
3.00 · 25.0%
Rb
7.00 · 58.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.3971
eV/atom
Corrected total energy
-21.1278
eV
Raw total energy
-21.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
5.9644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

KRbTe K2Te Rb

Computed at

2025-05-16 16:40:14

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: agm101922012).

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 agm101922012
data_agm101922012
_cell_length_a     9.48443
_cell_length_b     9.48443
_cell_length_c     13.07067
_cell_angle_alpha  68.66596
_cell_angle_beta   111.33404
_cell_angle_gamma  120.01831
_cell_volume       923.88591
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.14050 0.85950 0.92091 1.00000
  K3 K 0.85950 0.14050 0.07909 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.05645 0.43417 0.68798 1.00000
  Rb3 Rb 0.56583 0.94355 0.68798 1.00000
  Rb4 Rb 0.56593 0.43407 0.68810 1.00000
  Rb5 Rb 0.94355 0.56583 0.31202 1.00000
  Rb6 Rb 0.43407 0.56593 0.31190 1.00000
  Rb7 Rb 0.43417 0.05645 0.31202 1.00000
  Te1 Te 0.33509 0.66491 0.50511 1.00000
  Te2 Te 0.66491 0.33509 0.49489 1.00000
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