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Ti4FeOs3

Alexandria ALEX

Alex-ID: agm017451983 · Space group: Pmmm (#47)

Basic Information

Formula
Ti4FeOs3
Alex-ID
agm017451983
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
115.32
ų
Cell a
3.0663
Å
Cell b
4.3440
Å
Cell c
8.6575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4FeOs3
Ti
4.00 · 50.0%
Fe
1.00 · 12.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.6270
eV/atom
Corrected total energy
-78.7473
eV
Raw total energy
-78.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
1.4687
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

TiFe TiOs

Computed at

2025-01-22 02:15:41

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: agm017451983).

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 agm017451983
data_agm017451983
_cell_length_a     3.06629
_cell_length_b     4.34396
_cell_length_c     8.65747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.31627
_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 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.25659 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.00000 0.74341 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.74697 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.25303 1.00000
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