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K2HfTiO5

Alexandria ALEX

Alex-ID: agm005149800 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2HfTiO5
Alex-ID
agm005149800
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
280.39
ų
Cell a
3.3109
Å
Cell b
6.6225
Å
Cell c
13.2074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HfTiO5
K
4.00 · 22.2%
Hf
2.00 · 11.1%
Ti
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-3.1405
eV/atom
Corrected total energy
-146.2156
eV
Raw total energy
-139.1927
eV

Electronic Structure

Indirect band gap
3.5176
eV
Direct band gap
3.5176
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_360_spg36

Decomposition

HfO2 K2TiO3

Computed at

2023-01-17 13:33:13.851146

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: agm005149800).

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 agm005149800
data_agm005149800
_cell_length_a     3.31086
_cell_length_b     6.62247
_cell_length_c     13.20745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.47582
_cell_volume       280.39352
_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 0.83001 0.66002 0.79301 1.00000
  K2 K 0.07287 0.14574 0.67670 1.00000
  K3 K 0.16999 0.33998 0.29301 1.00000
  K4 K 0.92713 0.85426 0.17670 1.00000
  Hf1 Hf 0.77673 0.55346 0.52665 1.00000
  Hf2 Hf 0.22327 0.44654 0.02665 1.00000
  Ti1 Ti 0.51846 0.03692 0.94542 1.00000
  Ti2 Ti 0.48154 0.96308 0.44542 1.00000
  O1 O 0.37636 0.75272 0.99447 1.00000
  O2 O 0.68499 0.36999 0.93042 1.00000
  O3 O 0.49456 0.98912 0.81536 1.00000
  O4 O 0.27446 0.54893 0.62728 1.00000
  O5 O 0.94862 0.89725 0.51467 1.00000
  O6 O 0.62364 0.24728 0.49447 1.00000
  O7 O 0.31501 0.63001 0.43042 1.00000
  O8 O 0.50544 0.01088 0.31536 1.00000
  O9 O 0.72554 0.45107 0.12728 1.00000
  O10 O 0.05138 0.10275 0.01467 1.00000
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