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Zr2Ti3Os

Alexandria ALEX

Alex-ID: agm034873119 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2Ti3Os
Alex-ID
agm034873119
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
220.91
ų
Cell a
5.6133
Å
Cell b
5.6133
Å
Cell c
8.0957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ti3Os
Zr
4.00 · 33.3%
Ti
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2823
eV/atom
Corrected total energy
-107.4090
eV
Raw total energy
-107.4090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
18.6465
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

Zr2Ti3Os

Computed at

2025-04-15 10:33:14

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: agm034873119).

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 agm034873119
data_agm034873119
_cell_length_a     5.61326
_cell_length_b     5.61326
_cell_length_c     8.09570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.90950
_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 0.66667 0.33333 0.93471 1.00000
  Zr2 Zr 0.33333 0.66667 0.43471 1.00000
  Zr3 Zr 0.66667 0.33333 0.56529 1.00000
  Zr4 Zr 0.33333 0.66667 0.06529 1.00000
  Ti1 Ti 0.16845 0.83155 0.75000 1.00000
  Ti2 Ti 0.83155 0.66310 0.25000 1.00000
  Ti3 Ti 0.33690 0.16845 0.25000 1.00000
  Ti4 Ti 0.66310 0.83155 0.75000 1.00000
  Ti5 Ti 0.16845 0.33690 0.75000 1.00000
  Ti6 Ti 0.83155 0.16845 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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