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ZrTi2O

Alexandria ALEX

Alex-ID: agm005491223 · Space group: Cmmm (#65)

Basic Information

Formula
ZrTi2O
Alex-ID
agm005491223
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
121.78
ų
Cell a
4.7575
Å
Cell b
4.7575
Å
Cell c
6.0617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi2O
Zr
2.00 · 25.0%
Ti
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-1.4775
eV/atom
Corrected total energy
-70.4125
eV
Raw total energy
-69.0079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0488
eV
DOS at Fermi level
5.7363
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_443_spg65

Decomposition

ZrTi2O

Computed at

2023-03-19 02:57:14.096954

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: agm005491223).

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 agm005491223
data_agm005491223
_cell_length_a     4.75745
_cell_length_b     4.75745
_cell_length_c     6.06171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.42368
_cell_volume       121.77948
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.66311 0.33689 0.25363 1.00000
  Ti2 Ti 0.66311 0.33689 0.74637 1.00000
  Ti3 Ti 0.33689 0.66311 0.74637 1.00000
  Ti4 Ti 0.33689 0.66311 0.25363 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
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