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K(TeBr4)2

Alexandria ALEX

Alex-ID: agm005995206 · Space group: P-3m1 (#164)

Basic Information

Formula
K(TeBr4)2
Alex-ID
agm005995206
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
485.68
ų
Cell a
5.7795
Å
Cell b
9.8492
Å
Cell c
9.8517
Å
α angle
120.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(TeBr4)2
K
1.00 · 9.1%
Te
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.4769
eV/atom
Corrected total energy
-26.0146
eV
Raw total energy
-26.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1314
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_1664_spg2

Decomposition

Te2Br K2TeBr6 TeBr4

Computed at

2023-10-20 13:12:09

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: agm005995206).

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 agm005995206
data_agm005995206
_cell_length_a     5.77954
_cell_length_b     9.84925
_cell_length_c     9.85172
_cell_angle_alpha  119.99651
_cell_angle_beta   90.00722
_cell_angle_gamma  90.00224
_cell_volume       485.68471
_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 0.99999 1.00000
  Te1 Te 0.26222 0.33339 0.66674 1.00000
  Te2 Te 0.73778 0.66661 0.33324 1.00000
  Br1 Br 0.23328 0.66661 0.33323 1.00000
  Br2 Br 0.76672 0.33339 0.66673 1.00000
  Br3 Br 0.72617 0.81980 0.17676 1.00000
  Br4 Br 0.27373 0.17677 0.35712 1.00000
  Br5 Br 0.27387 0.64307 0.81970 1.00000
  Br6 Br 0.27383 0.18021 0.82323 1.00000
  Br7 Br 0.72627 0.82322 0.64286 1.00000
  Br8 Br 0.72613 0.35693 0.18030 1.00000
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