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K2ZrTiO5

Alexandria ALEX

Alex-ID: agm005149802 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2ZrTiO5
Alex-ID
agm005149802
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
285.29
ų
Cell a
3.3539
Å
Cell b
6.6659
Å
Cell c
13.1845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrTiO5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
Ti
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-3.0754
eV/atom
Corrected total energy
-142.2349
eV
Raw total energy
-135.2120
eV

Electronic Structure

Indirect band gap
3.4469
eV
Direct band gap
3.4469
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

K2TiO3 ZrO2

Computed at

2023-01-17 13:13:24.447004

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: agm005149802).

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 agm005149802
data_agm005149802
_cell_length_a     3.35394
_cell_length_b     6.66593
_cell_length_c     13.18446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.57062
_cell_volume       285.28662
_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 0.83107 0.66214 0.79537 1.00000
  K2 K 0.07254 0.14509 0.67636 1.00000
  K3 K 0.16893 0.33786 0.29537 1.00000
  K4 K 0.92746 0.85491 0.17636 1.00000
  Zr1 Zr 0.77634 0.55269 0.52788 1.00000
  Zr2 Zr 0.22366 0.44731 0.02788 1.00000
  Ti1 Ti 0.51974 0.03947 0.94420 1.00000
  Ti2 Ti 0.48026 0.96053 0.44420 1.00000
  O1 O 0.37665 0.75330 0.99388 1.00000
  O2 O 0.68277 0.36553 0.92976 1.00000
  O3 O 0.49435 0.98870 0.81425 1.00000
  O4 O 0.27489 0.54978 0.62998 1.00000
  O5 O 0.95100 0.90201 0.51229 1.00000
  O6 O 0.62335 0.24670 0.49388 1.00000
  O7 O 0.31723 0.63447 0.42976 1.00000
  O8 O 0.50565 0.01130 0.31425 1.00000
  O9 O 0.72511 0.45022 0.12998 1.00000
  O10 O 0.04900 0.09799 0.01229 1.00000
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