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Zr2TiOs3

Alexandria ALEX

Alex-ID: agm034679469 · Space group: Cmmm (#65)

Basic Information

Formula
Zr2TiOs3
Alex-ID
agm034679469
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.84
ų
Cell a
7.1876
Å
Cell b
7.1876
Å
Cell c
3.2414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiOs3
Zr
2.00 · 33.3%
Ti
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.5413
eV/atom
Corrected total energy
-61.9280
eV
Raw total energy
-61.9280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
0.9469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

TiOs ZrOs

Computed at

2025-04-13 17:54:58

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: agm034679469).

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 agm034679469
data_agm034679469
_cell_length_a     7.18760
_cell_length_b     7.18760
_cell_length_c     3.24142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97229
_cell_volume       100.84268
_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 0.16474 0.83526 0.00000 1.00000
  Zr2 Zr 0.83526 0.16474 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.66086 0.33914 0.50000 1.00000
  Os3 Os 0.33914 0.66086 0.50000 1.00000
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