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K2Al2Co2Te3(SO8)3

Alexandria ALEX

Alex-ID: agm010216981 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
K2Al2Co2Te3(SO8)3
Alex-ID
agm010216981
Elements
6
Sites
36
Space group
R3 (#146)
Crystal system
trigonal
Volume
518.19
ų
Cell a
9.4488
Å
Cell b
9.4488
Å
Cell c
9.4488
Å
α angle
54.37
°
β angle
54.37
°
γ angle
54.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Al2Co2Te3(SO8)3
K
2.00 · 5.6%
Al
2.00 · 5.6%
Co
2.00 · 5.6%
Te
3.00 · 8.3%
S
3.00 · 8.3%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-1.9250
eV/atom
Corrected total energy
-234.0471
eV
Raw total energy
-211.4538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7582
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C2D3E3F24_0_spg146

Decomposition

Al2TeO6 TeO3 KAl(SO4)2 K2SO4 CoTeO4

Computed at

2024-05-31 13:05:14.848209

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: agm010216981).

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 agm010216981
data_agm010216981
_cell_length_a     9.44882
_cell_length_b     9.44882
_cell_length_c     9.44882
_cell_angle_alpha  54.37076
_cell_angle_beta   54.37076
_cell_angle_gamma  54.37076
_cell_volume       518.18714
_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 0.00297 0.00297 0.00297 1.00000
  K2 K 0.49900 0.49900 0.49900 1.00000
  Al1 Al 0.15342 0.15342 0.15342 1.00000
  Al2 Al 0.85842 0.85842 0.85842 1.00000
  Co1 Co 0.64491 0.64491 0.64491 1.00000
  Co2 Co 0.34311 0.34311 0.34311 1.00000
  Te1 Te 0.75210 0.47548 0.02575 1.00000
  Te2 Te 0.47548 0.02575 0.75210 1.00000
  Te3 Te 0.02575 0.75210 0.47548 1.00000
  S1 S 0.22722 0.54105 0.97463 1.00000
  S2 S 0.54105 0.97463 0.22722 1.00000
  S3 S 0.97463 0.22722 0.54105 1.00000
  O1 O 0.18004 0.39116 0.01670 1.00000
  O2 O 0.39116 0.01670 0.18004 1.00000
  O3 O 0.01670 0.18004 0.39116 1.00000
  O4 O 0.76200 0.66714 0.02157 1.00000
  O5 O 0.66714 0.02157 0.76200 1.00000
  O6 O 0.02157 0.76200 0.66714 1.00000
  O7 O 0.47087 0.80312 0.81035 1.00000
  O8 O 0.80312 0.81035 0.47087 1.00000
  O9 O 0.81035 0.47087 0.80312 1.00000
  O10 O 0.52491 0.14322 0.22004 1.00000
  O11 O 0.14322 0.22004 0.52491 1.00000
  O12 O 0.22004 0.52491 0.14322 1.00000
  O13 O 0.91569 0.25496 0.13679 1.00000
  O14 O 0.25496 0.13679 0.91569 1.00000
  O15 O 0.13679 0.91569 0.25496 1.00000
  O16 O 0.07947 0.72690 0.91627 1.00000
  O17 O 0.72690 0.91627 0.07947 1.00000
  O18 O 0.91627 0.07947 0.72690 1.00000
  O19 O 0.53423 0.81817 0.41162 1.00000
  O20 O 0.81817 0.41162 0.53423 1.00000
  O21 O 0.41162 0.53423 0.81817 1.00000
  O22 O 0.49054 0.19190 0.51380 1.00000
  O23 O 0.19190 0.51380 0.49054 1.00000
  O24 O 0.51380 0.49054 0.19190 1.00000
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