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KZnTe3As

Alexandria ALEX

Alex-ID: agm005035964 · Space group: P2_1/m (#11)

Basic Information

Formula
KZnTe3As
Alex-ID
agm005035964
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
403.34
ų
Cell a
4.2885
Å
Cell b
9.5851
Å
Cell c
10.3334
Å
α angle
108.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnTe3As
K
2.00 · 16.7%
Zn
2.00 · 16.7%
Te
6.00 · 50.0%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.4440
eV/atom
Corrected total energy
-38.2385
eV
Raw total energy
-38.2385
eV

Electronic Structure

Indirect band gap
1.1880
eV
Direct band gap
1.1904
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

K2Te5 K2Te3 ZnTe As

Computed at

2022-07-05 22:09:34.746971

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: agm005035964).

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 agm005035964
data_agm005035964
_cell_length_a     4.28852
_cell_length_b     9.58507
_cell_length_c     10.33341
_cell_angle_alpha  108.27442
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.34006
_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 0.20025 0.24734 1.00000
  K2 K 0.75000 0.79975 0.75266 1.00000
  Zn1 Zn 0.25000 0.08184 0.60954 1.00000
  Zn2 Zn 0.75000 0.91816 0.39046 1.00000
  Te1 Te 0.75000 0.87148 0.12221 1.00000
  Te2 Te 0.25000 0.12852 0.87779 1.00000
  Te3 Te 0.25000 0.78638 0.46228 1.00000
  Te4 Te 0.75000 0.21362 0.53772 1.00000
  Te5 Te 0.75000 0.46101 0.14902 1.00000
  Te6 Te 0.25000 0.53899 0.85098 1.00000
  As1 As 0.25000 0.66458 0.12273 1.00000
  As2 As 0.75000 0.33542 0.87727 1.00000
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