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KTeBr3

Alexandria ALEX

Alex-ID: agm005751137 · Space group: P-1 (#2)

Basic Information

Formula
KTeBr3
Alex-ID
agm005751137
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
429.76
ų
Cell a
6.4844
Å
Cell b
6.4301
Å
Cell c
12.1384
Å
α angle
76.64
°
β angle
60.78
°
γ angle
83.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTeBr3
K
2.00 · 20.0%
Te
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.8119
eV/atom
Corrected total energy
-26.6436
eV
Raw total energy
-26.6436
eV

Electronic Structure

Indirect band gap
1.5396
eV
Direct band gap
1.6209
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7023_spg2

Decomposition

K2TeBr6 Te

Computed at

2023-07-04 12:31:05.204660

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: agm005751137).

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 agm005751137
data_agm005751137
_cell_length_a     6.48440
_cell_length_b     6.43006
_cell_length_c     12.13835
_cell_angle_alpha  76.64186
_cell_angle_beta   60.78380
_cell_angle_gamma  83.16177
_cell_volume       429.76145
_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 0.94043 0.57810 0.10194 1.00000
  K2 K 0.16267 0.94791 0.36157 1.00000
  Te1 Te 0.47922 0.29897 0.43588 1.00000
  Te2 Te 0.62399 0.22697 0.02765 1.00000
  Br1 Br 0.31830 0.50045 0.23141 1.00000
  Br2 Br 0.21068 0.55891 0.58564 1.00000
  Br3 Br 0.64628 0.09861 0.58673 1.00000
  Br4 Br 0.45698 0.42753 0.87678 1.00000
  Br5 Br 0.78475 0.02527 0.23218 1.00000
  Br6 Br 0.89272 0.96708 0.87782 1.00000
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