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K2(ZrTe2)3

Alexandria ALEX

Alex-ID: agm005604444 · Space group: C2/m (#12)

Basic Information

Formula
K2(ZrTe2)3
Alex-ID
agm005604444
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.15
ų
Cell a
7.0582
Å
Cell b
7.0607
Å
Cell c
9.0085
Å
α angle
82.45
°
β angle
74.75
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(ZrTe2)3
K
2.00 · 18.2%
Zr
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.9835
eV/atom
Corrected total energy
-57.5169
eV
Raw total energy
-57.5169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.8604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K(ZrTe2)2 K(Zr3Te4)4 K2ZrTe3

Computed at

2023-06-12 12:24:56.739680

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: agm005604444).

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 agm005604444
data_agm005604444
_cell_length_a     7.05819
_cell_length_b     7.06069
_cell_length_c     9.00852
_cell_angle_alpha  82.44502
_cell_angle_beta   74.74898
_cell_angle_gamma  60.01172
_cell_volume       375.15010
_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 0.16604 0.66791 0.50000 1.00000
  K2 K 0.83396 0.33209 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.33140 0.33721 1.00000 1.00000
  Zr3 Zr 0.66860 0.66279 0.00000 1.00000
  Te1 Te 0.40178 0.67045 0.79597 1.00000
  Te2 Te 0.73085 0.00000 0.79780 1.00000
  Te3 Te 0.07224 0.32955 0.79597 1.00000
  Te4 Te 0.26915 1.00000 0.20220 1.00000
  Te5 Te 0.59822 0.32955 0.20403 1.00000
  Te6 Te 0.92776 0.67045 0.20403 1.00000
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