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HfZr2TiO8

Alexandria ALEX

Alex-ID: agm067935781 · Space group: C2 (#5)

Basic Information

Formula
HfZr2TiO8
Alex-ID
agm067935781
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
136.83
ų
Cell a
6.3365
Å
Cell b
6.3365
Å
Cell c
5.0399
Å
α angle
68.50
°
β angle
111.50
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2TiO8
Hf
1.00 · 8.3%
Zr
2.00 · 16.7%
Ti
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-3.7552
eV/atom
Corrected total energy
-119.6727
eV
Raw total energy
-114.0544
eV

Electronic Structure

Indirect band gap
3.2176
eV
Direct band gap
3.3570
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_562_spg82

Decomposition

TiO2 ZrO2 HfO2

Computed at

2024-10-28 15:30:36

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: agm067935781).

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 agm067935781
data_agm067935781
_cell_length_a     6.33646
_cell_length_b     6.33646
_cell_length_c     5.03993
_cell_angle_alpha  68.50221
_cell_angle_beta   111.49779
_cell_angle_gamma  66.02853
_cell_volume       136.82934
_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
  Hf1 Hf 0.41336 0.41336 0.50000 1.00000
  Zr1 Zr 0.93815 0.93815 0.50000 1.00000
  Zr2 Zr 0.67896 0.67896 0.00000 1.00000
  Ti1 Ti 0.20064 0.20064 0.00000 1.00000
  O1 O 0.06027 0.61932 0.99453 1.00000
  O2 O 0.61932 0.06027 0.00547 1.00000
  O3 O 0.27916 0.91353 0.94396 1.00000
  O4 O 0.91353 0.27916 0.05604 1.00000
  O5 O 0.50946 0.03921 0.47067 1.00000
  O6 O 0.03921 0.50946 0.52933 1.00000
  O7 O 0.34337 0.70148 0.60681 1.00000
  O8 O 0.70148 0.34337 0.39319 1.00000
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