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KCa2(TeO3)2

Alexandria ALEX

Alex-ID: agm004574992 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KCa2(TeO3)2
Alex-ID
agm004574992
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.94
ų
Cell a
6.2750
Å
Cell b
6.6104
Å
Cell c
6.9845
Å
α angle
121.85
°
β angle
79.19
°
γ angle
71.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2(TeO3)2
K
1.00 · 9.1%
Ca
2.00 · 18.2%
Te
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2812
eV/atom
Formation energy
-2.0682
eV/atom
Corrected total energy
-63.8891
eV
Raw total energy
-59.6754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_277_spg2

Decomposition

CaTeO3 K2TeO3 Ca3TeO6 K2Te5

Computed at

2022-06-24 16:10:06.908720

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: agm004574992).

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 agm004574992
data_agm004574992
_cell_length_a     6.27502
_cell_length_b     6.61042
_cell_length_c     6.98454
_cell_angle_alpha  121.84899
_cell_angle_beta   79.18627
_cell_angle_gamma  71.66154
_cell_volume       209.93605
_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 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.83291 0.35535 0.79994 1.00000
  Ca2 Ca 0.16709 0.64465 0.20006 1.00000
  Te1 Te 0.24595 0.74298 0.77753 1.00000
  Te2 Te 0.75405 0.25702 0.22247 1.00000
  O1 O 0.43409 0.70843 0.96861 1.00000
  O2 O 0.88488 0.48097 0.21347 1.00000
  O3 O 0.13433 0.88875 0.59706 1.00000
  O4 O 0.11512 0.51903 0.78653 1.00000
  O5 O 0.86567 0.11125 0.40294 1.00000
  O6 O 0.56591 0.29157 0.03139 1.00000
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