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KErTi2O6

Alexandria ALEX

Alex-ID: agm004974875 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KErTi2O6
Alex-ID
agm004974875
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
342.42
ų
Cell a
6.3634
Å
Cell b
7.6001
Å
Cell c
7.6001
Å
α angle
86.34
°
β angle
74.84
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KErTi2O6
K
2.00 · 10.0%
Er
2.00 · 10.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-3.3985
eV/atom
Corrected total energy
-170.3785
eV
Raw total energy
-161.9510
eV

Electronic Structure

Indirect band gap
3.7750
eV
Direct band gap
3.7750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_429_spg15

Decomposition

KErTi2O6

Computed at

2022-07-30 15:50:19.138102

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: agm004974875).

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 agm004974875
data_agm004974875
_cell_length_a     6.36337
_cell_length_b     7.60012
_cell_length_c     7.60012
_cell_angle_alpha  86.34286
_cell_angle_beta   74.83930
_cell_angle_gamma  74.83930
_cell_volume       342.41551
_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 0.90589 0.09411 1.00000
  K2 K 0.75000 0.09411 0.90589 1.00000
  Er1 Er 0.25000 0.27626 0.72374 1.00000
  Er2 Er 0.75000 0.72374 0.27626 1.00000
  Ti1 Ti 0.33577 0.78180 0.62323 1.00000
  Ti2 Ti 0.16423 0.37677 0.21820 1.00000
  Ti3 Ti 0.66423 0.21820 0.37677 1.00000
  Ti4 Ti 0.83577 0.62323 0.78180 1.00000
  O1 O 0.20917 0.99751 0.74001 1.00000
  O2 O 0.29083 0.25999 0.00249 1.00000
  O3 O 0.79083 0.00249 0.25999 1.00000
  O4 O 0.70917 0.74001 0.99751 1.00000
  O5 O 0.38129 0.81203 0.38721 1.00000
  O6 O 0.11871 0.61279 0.18797 1.00000
  O7 O 0.61871 0.18797 0.61279 1.00000
  O8 O 0.88129 0.38721 0.81203 1.00000
  O9 O 0.14948 0.61487 0.70038 1.00000
  O10 O 0.35052 0.29962 0.38513 1.00000
  O11 O 0.85052 0.38513 0.29962 1.00000
  O12 O 0.64948 0.70038 0.61487 1.00000
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