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TiZnO2

Alexandria ALEX

Alex-ID: agm005277326 · Space group: P-1 (#2)

Basic Information

Formula
TiZnO2
Alex-ID
agm005277326
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.04
ų
Cell a
2.8555
Å
Cell b
9.8012
Å
Cell c
9.6027
Å
α angle
86.57
°
β angle
102.93
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZnO2
Ti
4.00 · 25.0%
Zn
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2805
eV/atom
Formation energy
-2.3472
eV/atom
Corrected total energy
-113.9136
eV
Raw total energy
-108.2953
eV

Electronic Structure

Indirect band gap
0.2275
eV
Direct band gap
0.2275
eV
DOS at Fermi level
1.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8750_spg2

Decomposition

TiO2 Zn

Computed at

2023-05-07 12:42:57.663444

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: agm005277326).

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 agm005277326
data_agm005277326
_cell_length_a     2.85547
_cell_length_b     9.80123
_cell_length_c     9.60270
_cell_angle_alpha  86.56666
_cell_angle_beta   102.93090
_cell_angle_gamma  103.16776
_cell_volume       255.03843
_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
  Ti1 Ti 0.23982 0.68042 0.12619 1.00000
  Ti2 Ti 0.11951 0.93921 0.35617 1.00000
  Ti3 Ti 0.88049 0.06079 0.64383 1.00000
  Ti4 Ti 0.76018 0.31958 0.87381 1.00000
  Zn1 Zn 0.60353 0.43252 0.20645 1.00000
  Zn2 Zn 0.39647 0.56748 0.79355 1.00000
  Zn3 Zn 0.04771 0.24469 0.33568 1.00000
  Zn4 Zn 0.95229 0.75531 0.66432 1.00000
  O1 O 0.10060 0.22294 0.76059 1.00000
  O2 O 0.37070 0.96138 0.73223 1.00000
  O3 O 0.62930 0.03862 0.26777 1.00000
  O4 O 0.89940 0.77706 0.23941 1.00000
  O5 O 0.63329 0.67528 0.99156 1.00000
  O6 O 0.66614 0.87710 0.49383 1.00000
  O7 O 0.36671 0.32472 0.00844 1.00000
  O8 O 0.33386 0.12290 0.50617 1.00000
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