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Ti3NbBi2

Alexandria ALEX

Alex-ID: agm005706268 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3NbBi2
Alex-ID
agm005706268
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.19
ų
Cell a
4.9742
Å
Cell b
7.9485
Å
Cell c
6.3694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbBi2
Ti
6.00 · 50.0%
Nb
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-82.9228
eV
Raw total energy
-82.9228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
13.7497
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ti2Bi Ti8Bi9 Ti2NbBi

Computed at

2023-08-25 07:03:37.383339

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: agm005706268).

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 agm005706268
data_agm005706268
_cell_length_a     4.97423
_cell_length_b     7.94847
_cell_length_c     6.36943
_cell_angle_alpha  90.00038
_cell_angle_beta   90.00121
_cell_angle_gamma  71.76565
_cell_volume       239.18563
_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 0.82440 0.35128 0.76737 1.00000
  Ti2 Ti 0.50002 0.00000 0.26479 1.00000
  Ti3 Ti 0.17560 0.64872 0.23263 1.00000
  Ti4 Ti 0.82432 0.35128 0.23263 1.00000
  Ti5 Ti 0.17568 0.64872 0.76737 1.00000
  Ti6 Ti 0.49998 1.00000 0.73521 1.00000
  Nb1 Nb 0.33360 0.33281 1.00000 1.00000
  Nb2 Nb 0.66640 0.66719 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Bi3 Bi 0.33457 0.33086 0.50000 1.00000
  Bi4 Bi 0.66543 0.66914 0.50000 1.00000
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