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KZnBiTe3

Alexandria ALEX

Alex-ID: agm005035997 · Space group: P2_1/m (#11)

Basic Information

Formula
KZnBiTe3
Alex-ID
agm005035997
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
443.85
ų
Cell a
4.4604
Å
Cell b
9.9842
Å
Cell c
10.3820
Å
α angle
106.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnBiTe3
K
2.00 · 16.7%
Zn
2.00 · 16.7%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5535
eV/atom
Corrected total energy
-38.0146
eV
Raw total energy
-38.0146
eV

Electronic Structure

Indirect band gap
1.4053
eV
Direct band gap
1.5008
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_529_spg11

Decomposition

KBiTe2 ZnTe

Computed at

2022-07-05 22:14:48.751452

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: agm005035997).

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 agm005035997
data_agm005035997
_cell_length_a     4.46035
_cell_length_b     9.98421
_cell_length_c     10.38204
_cell_angle_alpha  106.26158
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.84769
_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 0.25000 0.19461 0.23910 1.00000
  K2 K 0.75000 0.80539 0.76090 1.00000
  Zn1 Zn 0.25000 0.08125 0.60424 1.00000
  Zn2 Zn 0.75000 0.91875 0.39576 1.00000
  Bi1 Bi 0.25000 0.66627 0.13413 1.00000
  Bi2 Bi 0.75000 0.33373 0.86587 1.00000
  Te1 Te 0.75000 0.88852 0.13227 1.00000
  Te2 Te 0.25000 0.11148 0.86773 1.00000
  Te3 Te 0.25000 0.79899 0.47194 1.00000
  Te4 Te 0.75000 0.20101 0.52806 1.00000
  Te5 Te 0.75000 0.45142 0.16658 1.00000
  Te6 Te 0.25000 0.54858 0.83342 1.00000
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