Navigation

HEAS Data Platform · Materials Science Database

TiNbBi

Alexandria ALEX

Alex-ID: agm005644667 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TiNbBi
Alex-ID
agm005644667
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.27
ų
Cell a
3.1865
Å
Cell b
5.6815
Å
Cell c
7.9757
Å
α angle
107.81
°
β angle
96.32
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbBi
Ti
2.00 · 33.3%
Nb
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
0.1190
eV/atom
Corrected total energy
-42.9775
eV
Raw total energy
-42.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
6.8593
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

ABC_736_spg12

Decomposition

TiNb17 Ti8Bi9 Ti2NbBi

Computed at

2023-06-18 13:33:21.957067

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: agm005644667).

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 agm005644667
data_agm005644667
_cell_length_a     3.18646
_cell_length_b     5.68152
_cell_length_c     7.97567
_cell_angle_alpha  107.81068
_cell_angle_beta   96.31939
_cell_angle_gamma  104.58672
_cell_volume       130.26782
_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 0.34888 0.84889 0.69778 1.00000
  Ti2 Ti 0.65112 0.15111 0.30222 1.00000
  Nb1 Nb 0.73215 0.78120 1.00000 1.00000
  Nb2 Nb 0.26785 0.21880 0.00000 1.00000
  Bi1 Bi 0.84895 0.34896 0.69791 1.00000
  Bi2 Bi 0.15105 0.65104 0.30209 1.00000
Get direct link