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K3Ta2TiCr2O12

Alexandria ALEX

Alex-ID: agm010792263 · Space group: P1 (#1)

Basic Information

Formula
K3Ta2TiCr2O12
Alex-ID
agm010792263
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.95
ų
Cell a
5.4867
Å
Cell b
5.7230
Å
Cell c
7.9481
Å
α angle
88.88
°
β angle
89.21
°
γ angle
86.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ta2TiCr2O12
K
3.00 · 15.0%
Ta
2.00 · 10.0%
Ti
1.00 · 5.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-2.6666
eV/atom
Corrected total energy
-166.9837
eV
Raw total energy
-154.5302
eV

Electronic Structure

Indirect band gap
0.7498
eV
Direct band gap
0.8472
eV
DOS at Fermi level
-0.2195
Total magnetisation
4.9774
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

K2Ti6O13 KTaO3 K2CrO4 Cr2O3

Computed at

2024-07-11 17:27:18.359626

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: agm010792263).

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 agm010792263
data_agm010792263
_cell_length_a     5.48674
_cell_length_b     5.72304
_cell_length_c     7.94806
_cell_angle_alpha  88.87577
_cell_angle_beta   89.21475
_cell_angle_gamma  86.15246
_cell_volume       248.94594
_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 0.49300 0.51749 0.25380 1.00000
  K2 K 0.99522 0.98207 0.24581 1.00000
  K3 K 0.50398 0.49852 0.74931 1.00000
  Ta1 Ta 0.50395 0.01025 0.49032 1.00000
  Ta2 Ta 0.98126 0.47992 0.01273 1.00000
  Ti1 Ti 0.02723 0.88659 0.71046 1.00000
  Cr1 Cr 0.51896 0.01858 0.97476 1.00000
  Cr2 Cr 0.98467 0.47674 0.50849 1.00000
  O1 O 0.45786 0.01163 0.25714 1.00000
  O2 O 0.02746 0.48891 0.25259 1.00000
  O3 O 0.64957 0.00171 0.75678 1.00000
  O4 O 0.96409 0.55415 0.75656 1.00000
  O5 O 0.72255 0.74636 0.02606 1.00000
  O6 O 0.70558 0.26863 0.48753 1.00000
  O7 O 0.18595 0.16912 0.58283 1.00000
  O8 O 0.21237 0.85411 0.90250 1.00000
  O9 O 0.29020 0.28995 0.98377 1.00000
  O10 O 0.23972 0.73857 0.53932 1.00000
  O11 O 0.76300 0.76431 0.49463 1.00000
  O12 O 0.77337 0.24237 0.01461 1.00000
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