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K2TiCrO5

Alexandria ALEX

Alex-ID: agm005149803 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TiCrO5
Alex-ID
agm005149803
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
281.19
ų
Cell a
3.1611
Å
Cell b
7.6502
Å
Cell c
11.8841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiCrO5
K
4.00 · 22.2%
Ti
2.00 · 11.1%
Cr
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-2.4351
eV/atom
Corrected total energy
-132.8595
eV
Raw total energy
-121.8106
eV

Electronic Structure

Indirect band gap
1.0992
eV
Direct band gap
1.1270
eV
DOS at Fermi level
-0.0372
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K2Ti2O5 K2TiO3 K2CrO4 Cr2O3

Computed at

2023-01-17 13:24:45.124965

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: agm005149803).

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 agm005149803
data_agm005149803
_cell_length_a     3.16111
_cell_length_b     7.65018
_cell_length_c     11.88406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.92338
_cell_volume       281.19186
_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 0.85758 0.71517 0.80392 1.00000
  K2 K 0.10096 0.20193 0.66683 1.00000
  K3 K 0.14242 0.28483 0.30392 1.00000
  K4 K 0.89904 0.79807 0.16683 1.00000
  Ti1 Ti 0.56255 0.12510 0.94273 1.00000
  Ti2 Ti 0.43745 0.87490 0.44273 1.00000
  Cr1 Cr 0.77658 0.55316 0.52908 1.00000
  Cr2 Cr 0.22342 0.44684 0.02908 1.00000
  O1 O 0.33505 0.67009 0.99699 1.00000
  O2 O 0.68578 0.37156 0.91838 1.00000
  O3 O 0.50955 0.01909 0.81351 1.00000
  O4 O 0.28378 0.56756 0.62698 1.00000
  O5 O 0.95363 0.90726 0.52555 1.00000
  O6 O 0.66495 0.32991 0.49699 1.00000
  O7 O 0.31422 0.62844 0.41838 1.00000
  O8 O 0.49045 0.98091 0.31351 1.00000
  O9 O 0.71622 0.43244 0.12698 1.00000
  O10 O 0.04637 0.09274 0.02555 1.00000
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