Navigation

HEAS Data Platform · Materials Science Database

K2Zr2ScTe6

Alexandria ALEX

Alex-ID: agm004587700 · Space group: C2/m (#12)

Basic Information

Formula
K2Zr2ScTe6
Alex-ID
agm004587700
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.01
ų
Cell a
7.1537
Å
Cell b
7.1537
Å
Cell c
8.9110
Å
α angle
97.76
°
β angle
97.76
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zr2ScTe6
K
2.00 · 18.2%
Zr
2.00 · 18.2%
Sc
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.0636
eV/atom
Corrected total energy
-56.1814
eV
Raw total energy
-56.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

KScTe2 K(ZrTe2)2

Computed at

2022-06-23 22:06:46.744349

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: agm004587700).

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 agm004587700
data_agm004587700
_cell_length_a     7.15370
_cell_length_b     7.15370
_cell_length_c     8.91102
_cell_angle_alpha  97.76403
_cell_angle_beta   97.76403
_cell_angle_gamma  120.05294
_cell_volume       380.01411
_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 0.83375 0.16625 0.00000 1.00000
  K2 K 0.16625 0.83375 0.00000 1.00000
  Zr1 Zr 0.33177 0.66823 0.50000 1.00000
  Zr2 Zr 0.66823 0.33177 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.73090 0.73090 0.70034 1.00000
  Te2 Te 0.07117 0.40110 0.70195 1.00000
  Te3 Te 0.26910 0.26910 0.29966 1.00000
  Te4 Te 0.40110 0.07117 0.70195 1.00000
  Te5 Te 0.92883 0.59890 0.29805 1.00000
  Te6 Te 0.59890 0.92883 0.29805 1.00000
Get direct link