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Ti6FeSb2

Alexandria ALEX

Alex-ID: agm002190836 · Space group: P-62m (#189)

Basic Information

Formula
Ti6FeSb2
Alex-ID
agm002190836
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
157.63
ų
Cell a
3.3819
Å
Cell b
7.3362
Å
Cell c
7.3362
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6FeSb2
Sb
2.00 · 22.2%
Fe
1.00 · 11.1%
Ti
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.3977
eV/atom
Corrected total energy
-67.6561
eV
Raw total energy
-67.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Ti3Sb Ti2Sb TiFe

Computed at

2018-06-10 08:49:01

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: agm002190836).

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 agm002190836
data_agm002190836
_cell_length_a     3.38190
_cell_length_b     7.33624
_cell_length_c     7.33624
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.62979
_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
  Sb1 Sb 0.00000 0.66667 0.33333 1.00000
  Sb2 Sb 0.00000 0.33333 0.66667 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.38626 0.38626 1.00000
  Ti2 Ti 0.00000 1.00000 0.23831 1.00000
  Ti3 Ti 0.00000 0.23831 0.00000 1.00000
  Ti4 Ti 0.50000 0.61374 1.00000 1.00000
  Ti5 Ti 0.50000 0.00000 0.61374 1.00000
  Ti6 Ti 0.00000 0.76169 0.76169 1.00000
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