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ZrTiOs

Alexandria ALEX

Alex-ID: agm005691105 · Space group: Imma (#74)

Basic Information

Formula
ZrTiOs
Alex-ID
agm005691105
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.17
ų
Cell a
5.2700
Å
Cell b
5.2700
Å
Cell c
5.2700
Å
α angle
93.20
°
β angle
117.78
°
γ angle
118.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiOs
Zr
2.00 · 33.3%
Ti
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4918
eV/atom
Corrected total energy
-58.2962
eV
Raw total energy
-58.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
3.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ZrTiOs

Computed at

2023-06-18 13:21:01.385007

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: agm005691105).

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 agm005691105
data_agm005691105
_cell_length_a     5.26997
_cell_length_b     5.26997
_cell_length_c     5.26997
_cell_angle_alpha  93.19580
_cell_angle_beta   117.77731
_cell_angle_gamma  118.56891
_cell_volume       106.16598
_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 0.25000 0.11853 0.86853 1.00000
  Zr2 Zr 0.75000 0.88147 0.13147 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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