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Ti2Nb3Bi

Alexandria ALEX

Alex-ID: agm005806622 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb3Bi
Alex-ID
agm005806622
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.26
ų
Cell a
4.7842
Å
Cell b
8.0840
Å
Cell c
7.5935
Å
α angle
122.30
°
β angle
108.42
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb3Bi
Ti
4.00 · 33.3%
Nb
6.00 · 50.0%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.0449
eV/atom
Corrected total energy
-99.2209
eV
Raw total energy
-99.2209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
17.2811
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

TiNb17 Ti8Bi9 Ti2NbBi

Computed at

2023-08-29 22:40:08.880997

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: agm005806622).

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 agm005806622
data_agm005806622
_cell_length_a     4.78422
_cell_length_b     8.08403
_cell_length_c     7.59348
_cell_angle_alpha  122.30427
_cell_angle_beta   108.41664
_cell_angle_gamma  89.98061
_cell_volume       230.25744
_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 0.54316 0.85919 0.08701 1.00000
  Ti2 Ti 0.45684 0.14081 0.91299 1.00000
  Ti3 Ti 0.20029 0.84563 0.40067 1.00000
  Ti4 Ti 0.79971 0.15437 0.59933 1.00000
  Nb1 Nb 0.04195 0.38118 0.08342 1.00000
  Nb2 Nb 0.95805 0.61882 0.91658 1.00000
  Nb3 Nb 0.70690 0.38330 0.41396 1.00000
  Nb4 Nb 0.29310 0.61670 0.58604 1.00000
  Nb5 Nb 0.61584 0.61210 0.23173 1.00000
  Nb6 Nb 0.38416 0.38790 0.76827 1.00000
  Bi1 Bi 0.13853 0.12804 0.27744 1.00000
  Bi2 Bi 0.86147 0.87196 0.72256 1.00000
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