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K10Te4Br

Alexandria ALEX

Alex-ID: agm006010443 · Space group: R-3m (#166)

Basic Information

Formula
K10Te4Br
Alex-ID
agm006010443
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
704.52
ų
Cell a
5.8361
Å
Cell b
5.8361
Å
Cell c
24.1214
Å
α angle
83.05
°
β angle
83.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K10Te4Br
K
10.00 · 66.7%
Te
4.00 · 26.7%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.0097
eV/atom
Corrected total energy
-40.4068
eV
Raw total energy
-40.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

K2Te K KBr

Computed at

2023-08-08 04:19:44.328535

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: agm006010443).

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 agm006010443
data_agm006010443
_cell_length_a     5.83606
_cell_length_b     5.83606
_cell_length_c     24.12144
_cell_angle_alpha  83.05177
_cell_angle_beta   83.05177
_cell_angle_gamma  60.00000
_cell_volume       704.52244
_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 0.94818 0.94818 0.15545 1.00000
  K2 K 0.15010 0.15010 0.54969 1.00000
  K3 K 0.54926 0.54926 0.35222 1.00000
  K4 K 0.35141 0.35141 0.94578 1.00000
  K5 K 0.75082 0.75082 0.74755 1.00000
  K6 K 0.64859 0.64859 0.05422 1.00000
  K7 K 0.84990 0.84990 0.45031 1.00000
  K8 K 0.24918 0.24918 0.25245 1.00000
  K9 K 0.05182 0.05182 0.84455 1.00000
  K10 K 0.45074 0.45074 0.64778 1.00000
  Te1 Te 0.40060 0.40060 0.79821 1.00000
  Te2 Te 0.80027 0.80027 0.59919 1.00000
  Te3 Te 0.19973 0.19973 0.40081 1.00000
  Te4 Te 0.59940 0.59940 0.20179 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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