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TiCo2Os

Alexandria ALEX

Alex-ID: agm002898239 · Space group: I-42d (#122)

Basic Information

Formula
TiCo2Os
Alex-ID
agm002898239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.61
ų
Cell a
3.5921
Å
Cell b
3.5921
Å
Cell c
9.0150
Å
α angle
78.51
°
β angle
78.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCo2Os
Co
4.00 · 50.0%
Os
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7283
eV/atom
Formation energy
0.3733
eV/atom
Corrected total energy
-63.7579
eV
Raw total energy
-63.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
8.3772
Total magnetisation
4.2131
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Co TiOs

Computed at

2017-01-15 01:45:25

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: agm002898239).

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 agm002898239
data_agm002898239
_cell_length_a     3.59211
_cell_length_b     3.59211
_cell_length_c     9.01504
_cell_angle_alpha  78.50813
_cell_angle_beta   78.50813
_cell_angle_gamma  90.00000
_cell_volume       111.61090
_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
  Co1 Co 0.62930 0.12500 0.25000 1.00000
  Co2 Co 0.12070 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.37070 0.75000 1.00000
  Co4 Co 0.87500 0.87930 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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