Navigation

HEAS Data Platform · Materials Science Database

Ti2ZnO4

Alexandria ALEX

Alex-ID: agm005236098 · Space group: Imma (#74)

Basic Information

Formula
Ti2ZnO4
Alex-ID
agm005236098
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
158.54
ų
Cell a
6.0993
Å
Cell b
6.0993
Å
Cell c
6.0993
Å
α angle
121.83
°
β angle
119.63
°
γ angle
88.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ZnO4
Ti
4.00 · 28.6%
Zn
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2781
eV/atom
Formation energy
-2.7250
eV/atom
Corrected total energy
-111.9518
eV
Raw total energy
-106.3335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.0066
Total magnetisation
3.1281
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

TiO2 Zn

Computed at

2023-05-06 19:23:12.498908

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: agm005236098).

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 agm005236098
data_agm005236098
_cell_length_a     6.09925
_cell_length_b     6.09925
_cell_length_c     6.09925
_cell_angle_alpha  121.83393
_cell_angle_beta   119.63403
_cell_angle_gamma  88.74414
_cell_volume       158.54434
_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 0.86933 0.11933 0.75000 1.00000
  Ti2 Ti 0.13067 0.88067 0.25000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  O1 O 0.26027 0.26797 0.50771 1.00000
  O2 O 0.25994 0.75461 0.50533 1.00000
  O3 O 0.26027 0.75256 0.99229 1.00000
  O4 O 0.74928 0.75461 0.99467 1.00000
  O5 O 0.25072 0.24539 0.00533 1.00000
  O6 O 0.74006 0.24539 0.49467 1.00000
  O7 O 0.73973 0.24744 0.00771 1.00000
  O8 O 0.73973 0.73203 0.49229 1.00000
Get direct link