Navigation

HEAS Data Platform · Materials Science Database

Ti3FeOs2

Alexandria ALEX

Alex-ID: agm033245375 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3FeOs2
Alex-ID
agm033245375
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
85.72
ų
Cell a
6.8114
Å
Cell b
6.8114
Å
Cell c
3.0666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3FeOs2
Ti
3.00 · 50.0%
Fe
1.00 · 16.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-58.2066
eV
Raw total energy
-58.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
1.0586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

TiFe TiOs

Computed at

2025-04-15 10:29:42

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: agm033245375).

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 agm033245375
data_agm033245375
_cell_length_a     6.81137
_cell_length_b     6.81137
_cell_length_c     3.06665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95354
_cell_volume       85.71625
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.66302 0.33698 0.00000 1.00000
  Ti3 Ti 0.33698 0.66302 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.16590 0.83410 0.50000 1.00000
  Os2 Os 0.83410 0.16590 0.50000 1.00000
Get direct link