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K3ErTi2Nb2O12

Alexandria ALEX

Alex-ID: agm010845847 · Space group: C2 (#5)

Basic Information

Formula
K3ErTi2Nb2O12
Alex-ID
agm010845847
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
279.84
ų
Cell a
6.1154
Å
Cell b
6.1154
Å
Cell c
7.6813
Å
α angle
89.94
°
β angle
89.94
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ErTi2Nb2O12
K
3.00 · 15.0%
Er
1.00 · 5.0%
Ti
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-3.1461
eV/atom
Corrected total energy
-166.2186
eV
Raw total energy
-157.7912
eV

Electronic Structure

Indirect band gap
2.0461
eV
Direct band gap
2.0629
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_49_spg5

Decomposition

KNbO3 KErTi2O6

Computed at

2024-09-30 19:16:33.365446

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: agm010845847).

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 agm010845847
data_agm010845847
_cell_length_a     6.11541
_cell_length_b     6.11541
_cell_length_c     7.68132
_cell_angle_alpha  89.93945
_cell_angle_beta   89.93945
_cell_angle_gamma  103.05909
_cell_volume       279.83762
_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 0.04311 0.95689 0.00000 1.00000
  K2 K 0.50618 0.49382 0.00000 1.00000
  K3 K 0.51304 0.48696 0.50000 1.00000
  Er1 Er 0.08235 0.91765 0.50000 1.00000
  Ti1 Ti 0.54611 0.97969 0.74206 1.00000
  Ti2 Ti 0.02031 0.45389 0.25794 1.00000
  Nb1 Nb 0.01437 0.45370 0.74823 1.00000
  Nb2 Nb 0.54630 0.98563 0.25177 1.00000
  O1 O 0.16497 0.23071 0.70952 1.00000
  O2 O 0.16077 0.23592 0.29400 1.00000
  O3 O 0.76408 0.83923 0.70600 1.00000
  O4 O 0.76929 0.83503 0.29048 1.00000
  O5 O 0.51060 0.96840 0.99760 1.00000
  O6 O 0.96219 0.53697 0.49840 1.00000
  O7 O 0.46303 0.03781 0.50160 1.00000
  O8 O 0.03160 0.48940 0.00240 1.00000
  O9 O 0.24513 0.75524 0.72849 1.00000
  O10 O 0.70251 0.29077 0.76061 1.00000
  O11 O 0.24476 0.75487 0.27151 1.00000
  O12 O 0.70923 0.29749 0.23939 1.00000
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