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Ti12FeBi6

Alexandria ALEX

Alex-ID: agm003687643 · Space group: R-3 (#148)

Basic Information

Formula
Ti12FeBi6
Alex-ID
agm003687643
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
413.20
ų
Cell a
7.6321
Å
Cell b
7.6321
Å
Cell c
7.6321
Å
α angle
101.54
°
β angle
101.54
°
γ angle
101.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12FeBi6
Ti
12.00 · 63.2%
Fe
1.00 · 5.3%
Bi
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
0.0840
eV/atom
Corrected total energy
-124.8923
eV
Raw total energy
-124.8923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9213
Total magnetisation
5.0974
μB

Additional Information

Prototype ID

AB6C12_44_spg148

Decomposition

Ti2Bi Ti4FeBi2

Computed at

2022-04-13 07:56:11.119828

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: agm003687643).

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 agm003687643
data_agm003687643
_cell_length_a     7.63211
_cell_length_b     7.63211
_cell_length_c     7.63211
_cell_angle_alpha  101.54159
_cell_angle_beta   101.54159
_cell_angle_gamma  101.54159
_cell_volume       413.20098
_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 0.77186 0.59886 0.50088 1.00000
  Ti2 Ti 0.50088 0.77186 0.59886 1.00000
  Ti3 Ti 0.59886 0.50088 0.77186 1.00000
  Ti4 Ti 0.22814 0.40114 0.49912 1.00000
  Ti5 Ti 0.49912 0.22814 0.40114 1.00000
  Ti6 Ti 0.40114 0.49912 0.22814 1.00000
  Ti7 Ti 0.05449 0.02632 0.30785 1.00000
  Ti8 Ti 0.97368 0.69215 0.94551 1.00000
  Ti9 Ti 0.69215 0.94551 0.97368 1.00000
  Ti10 Ti 0.94551 0.97368 0.69215 1.00000
  Ti11 Ti 0.02632 0.30785 0.05449 1.00000
  Ti12 Ti 0.30785 0.05449 0.02632 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.65985 0.89514 0.32755 1.00000
  Bi2 Bi 0.67245 0.34015 0.10486 1.00000
  Bi3 Bi 0.10486 0.67245 0.34015 1.00000
  Bi4 Bi 0.34015 0.10486 0.67245 1.00000
  Bi5 Bi 0.32755 0.65985 0.89514 1.00000
  Bi6 Bi 0.89514 0.32755 0.65985 1.00000
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