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KBiTe2

Alexandria ALEX

Alex-ID: agm071243947 · Space group: Pnma (#62)

Basic Information

Formula
KBiTe2
Alex-ID
agm071243947
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
628.25
ų
Cell a
4.5419
Å
Cell b
6.8718
Å
Cell c
20.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiTe2
K
4.00 · 25.0%
Bi
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.5861
eV/atom
Corrected total energy
-54.4431
eV
Raw total energy
-54.4431
eV

Electronic Structure

Indirect band gap
1.2446
eV
Direct band gap
1.4032
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_70_spg62

Decomposition

KBiTe2

Computed at

2024-11-10 05:55:07.042927

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: agm071243947).

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 agm071243947
data_agm071243947
_cell_length_a     4.54190
_cell_length_b     6.87184
_cell_length_c     20.12885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       628.24599
_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 0.25035 0.49284 0.56135 1.00000
  K2 K 0.75035 0.00716 0.43865 1.00000
  K3 K 0.24965 0.50716 0.06135 1.00000
  K4 K 0.74965 0.99284 0.93865 1.00000
  Bi1 Bi 0.75026 0.98238 0.18517 1.00000
  Bi2 Bi 0.25026 0.51762 0.81483 1.00000
  Bi3 Bi 0.74974 0.01762 0.68517 1.00000
  Bi4 Bi 0.24974 0.48238 0.31483 1.00000
  Te1 Te 0.74959 0.55056 0.20069 1.00000
  Te2 Te 0.24959 0.94944 0.79931 1.00000
  Te3 Te 0.75041 0.44944 0.70069 1.00000
  Te4 Te 0.25041 0.05056 0.29931 1.00000
  Te5 Te 0.75024 0.49349 0.91955 1.00000
  Te6 Te 0.25024 0.00651 0.08045 1.00000
  Te7 Te 0.24976 0.99349 0.58045 1.00000
  Te8 Te 0.74976 0.50651 0.41955 1.00000
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