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Ti6Bi2N

Alexandria ALEX

Alex-ID: agm005809456 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti6Bi2N
Alex-ID
agm005809456
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
151.92
ų
Cell a
5.9885
Å
Cell b
5.9885
Å
Cell c
5.9903
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Bi2N
Ti
6.00 · 66.7%
Bi
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.4608
eV/atom
Corrected total energy
-67.2311
eV
Raw total energy
-67.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.9373
Total magnetisation
0.8585
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Ti2Bi Ti2N

Computed at

2023-07-12 21:43:50.794336

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: agm005809456).

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 agm005809456
data_agm005809456
_cell_length_a     5.98849
_cell_length_b     5.98849
_cell_length_c     5.99030
_cell_angle_alpha  59.99532
_cell_angle_beta   59.99531
_cell_angle_gamma  60.02083
_cell_volume       151.91704
_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 0.24790 0.24790 0.75178 1.00000
  Ti2 Ti 0.24804 0.75206 0.24792 1.00000
  Ti3 Ti 0.75196 0.24794 0.75208 1.00000
  Ti4 Ti 0.75206 0.24804 0.24792 1.00000
  Ti5 Ti 0.24794 0.75196 0.75208 1.00000
  Ti6 Ti 0.75210 0.75210 0.24822 1.00000
  Bi1 Bi 0.24998 0.24998 0.24986 1.00000
  Bi2 Bi 0.75002 0.75002 0.75014 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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