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K(Rb2Te)2

Alexandria ALEX

Alex-ID: agm096235588 · Space group: Pmm2 (#25)

Basic Information

Formula
K(Rb2Te)2
Alex-ID
agm096235588
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
371.55
ų
Cell a
5.5970
Å
Cell b
6.3828
Å
Cell c
10.4006
Å
α angle
89.85
°
β angle
89.98
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Rb2Te)2
K
1.00 · 14.3%
Rb
4.00 · 57.1%
Te
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.6955
eV/atom
Corrected total energy
-16.1244
eV
Raw total energy
-16.1244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.1737
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB2C4_141_spg65

Decomposition

KRbTe Rb2Te Rb

Computed at

2025-04-10 20:44:41

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: agm096235588).

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 agm096235588
data_agm096235588
_cell_length_a     5.59697
_cell_length_b     6.38280
_cell_length_c     10.40055
_cell_angle_alpha  89.85360
_cell_angle_beta   89.98286
_cell_angle_gamma  90.06609
_cell_volume       371.55129
_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 0.35803 0.04351 0.99999 1.00000
  Rb1 Rb 0.35609 0.56327 0.26837 1.00000
  Rb2 Rb 0.85883 0.03524 0.68906 1.00000
  Rb3 Rb 0.85563 0.03625 0.31020 1.00000
  Rb4 Rb 0.35720 0.56326 0.73216 1.00000
  Te1 Te 0.85755 0.72198 0.00005 1.00000
  Te2 Te 0.85668 0.53649 0.50018 1.00000
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