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TiNb2Bi

Alexandria ALEX

Alex-ID: agm002898962 · Space group: I-42d (#122)

Basic Information

Formula
TiNb2Bi
Alex-ID
agm002898962
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
168.24
ų
Cell a
4.0307
Å
Cell b
4.0307
Å
Cell c
10.7403
Å
α angle
79.18
°
β angle
79.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2Bi
Nb
4.00 · 50.0%
Bi
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5577
eV/atom
Formation energy
0.4612
eV/atom
Corrected total energy
-60.1412
eV
Raw total energy
-60.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
12.4170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TiNb17 Ti8Bi9 Nb

Computed at

2016-12-30 13:07:51

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: agm002898962).

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 agm002898962
data_agm002898962
_cell_length_a     4.03071
_cell_length_b     4.03071
_cell_length_c     10.74030
_cell_angle_alpha  79.18466
_cell_angle_beta   79.18466
_cell_angle_gamma  90.00000
_cell_volume       168.23764
_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
  Nb1 Nb 0.62140 0.12500 0.25000 1.00000
  Nb2 Nb 0.12860 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.37860 0.75000 1.00000
  Nb4 Nb 0.87500 0.87140 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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