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KTeBr5

Alexandria ALEX

Alex-ID: agm003758451 · Space group: C2/c (#15)

Basic Information

Formula
KTeBr5
Alex-ID
agm003758451
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
564.09
ų
Cell a
7.7447
Å
Cell b
7.7447
Å
Cell c
11.1473
Å
α angle
70.12
°
β angle
70.12
°
γ angle
67.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTeBr5
K
2.00 · 14.3%
Te
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.7057
eV/atom
Corrected total energy
-35.0969
eV
Raw total energy
-35.0969
eV

Electronic Structure

Indirect band gap
0.4468
eV
Direct band gap
0.4918
eV
DOS at Fermi level
-0.4478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

K2TeBr6 TeBr4

Computed at

2022-04-19 17:50:02.012902

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: agm003758451).

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 agm003758451
data_agm003758451
_cell_length_a     7.74473
_cell_length_b     7.74473
_cell_length_c     11.14726
_cell_angle_alpha  70.12024
_cell_angle_beta   70.12024
_cell_angle_gamma  67.61223
_cell_volume       564.08648
_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 0.52202 0.47798 0.25000 1.00000
  K2 K 0.47798 0.52202 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.91608 0.66802 0.11818 1.00000
  Br2 Br 0.19701 0.62198 0.51474 1.00000
  Br3 Br 0.66802 0.91608 0.61818 1.00000
  Br4 Br 0.93132 0.06868 0.25000 1.00000
  Br5 Br 0.37802 0.80299 0.98526 1.00000
  Br6 Br 0.62198 0.19701 0.01474 1.00000
  Br7 Br 0.06868 0.93132 0.75000 1.00000
  Br8 Br 0.33198 0.08392 0.38182 1.00000
  Br9 Br 0.80299 0.37802 0.48526 1.00000
  Br10 Br 0.08392 0.33198 0.88182 1.00000
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