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KBiTe2

Alexandria ALEX

Alex-ID: agm013607396 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KBiTe2
Alex-ID
agm013607396
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
304.07
ų
Cell a
4.5726
Å
Cell b
4.5726
Å
Cell c
16.7927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiTe2
K
2.00 · 25.0%
Bi
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.6187
eV/atom
Corrected total energy
-27.4827
eV
Raw total energy
-27.4827
eV

Electronic Structure

Indirect band gap
1.0250
eV
Direct band gap
1.2522
eV
DOS at Fermi level
-0.0222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

KBiTe2

Computed at

2024-09-04 16:23:40.649146

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: agm013607396).

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 agm013607396
data_agm013607396
_cell_length_a     4.57262
_cell_length_b     4.57262
_cell_length_c     16.79265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.07433
_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 0.66667 0.33333 0.25000 1.00000
  K2 K 0.33333 0.66667 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33333 0.66667 0.39440 1.00000
  Te2 Te 0.66667 0.33333 0.89440 1.00000
  Te3 Te 0.66667 0.33333 0.60560 1.00000
  Te4 Te 0.33333 0.66667 0.10560 1.00000
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