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Ti4ZnO8

Alexandria ALEX

Alex-ID: agm005289303 · Space group: R-3m (#166)

Basic Information

Formula
Ti4ZnO8
Alex-ID
agm005289303
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.46
ų
Cell a
6.1234
Å
Cell b
6.1234
Å
Cell c
6.1234
Å
α angle
58.15
°
β angle
58.15
°
γ angle
58.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4ZnO8
Ti
4.00 · 30.8%
Zn
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
-3.0263
eV/atom
Corrected total energy
-111.8653
eV
Raw total energy
-106.2470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.6897
Total magnetisation
1.7340
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

TiO2 Zn

Computed at

2023-05-06 14:10:58.209121

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: agm005289303).

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 agm005289303
data_agm005289303
_cell_length_a     6.12338
_cell_length_b     6.12338
_cell_length_c     6.12338
_cell_angle_alpha  58.14776
_cell_angle_beta   58.14776
_cell_angle_gamma  58.14776
_cell_volume       155.45997
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  O1 O 0.24443 0.24443 0.72651 1.00000
  O2 O 0.75557 0.27349 0.75557 1.00000
  O3 O 0.75557 0.75557 0.27349 1.00000
  O4 O 0.27349 0.75557 0.75557 1.00000
  O5 O 0.73131 0.73131 0.73131 1.00000
  O6 O 0.26869 0.26869 0.26869 1.00000
  O7 O 0.72651 0.24443 0.24443 1.00000
  O8 O 0.24443 0.72651 0.24443 1.00000
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