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Zr3Ti2O

Alexandria ALEX

Alex-ID: agm005880296 · Space group: C2/c (#15)

Basic Information

Formula
Zr3Ti2O
Alex-ID
agm005880296
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.37
ų
Cell a
5.7755
Å
Cell b
5.7756
Å
Cell c
7.9152
Å
α angle
75.81
°
β angle
75.81
°
γ angle
64.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ti2O
Zr
6.00 · 50.0%
Ti
4.00 · 33.3%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
-0.8246
eV/atom
Corrected total energy
-102.6807
eV
Raw total energy
-101.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
13.9529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2268_spg15

Decomposition

ZrTi2O Zr

Computed at

2023-08-24 02:24:04.092205

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: agm005880296).

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 agm005880296
data_agm005880296
_cell_length_a     5.77555
_cell_length_b     5.77555
_cell_length_c     7.91520
_cell_angle_alpha  75.80815
_cell_angle_beta   75.80815
_cell_angle_gamma  64.66731
_cell_volume       228.37146
_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
  Zr1 Zr 0.34078 0.65922 0.25000 1.00000
  Zr2 Zr 0.65922 0.34078 0.75000 1.00000
  Zr3 Zr 0.00744 0.22657 0.04231 1.00000
  Zr4 Zr 0.77343 0.99256 0.45769 1.00000
  Zr5 Zr 0.99256 0.77343 0.95769 1.00000
  Zr6 Zr 0.22657 0.00744 0.54231 1.00000
  Ti1 Ti 0.87044 0.49673 0.35916 1.00000
  Ti2 Ti 0.50327 0.12956 0.14084 1.00000
  Ti3 Ti 0.49673 0.87044 0.85916 1.00000
  Ti4 Ti 0.12956 0.50327 0.64084 1.00000
  O1 O 0.68322 0.31678 0.25000 1.00000
  O2 O 0.31678 0.68322 0.75000 1.00000
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