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Ti7Nb2Bi3

Alexandria ALEX

Alex-ID: agm005632905 · Space group: P2/m (#10)

Basic Information

Formula
Ti7Nb2Bi3
Alex-ID
agm005632905
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
241.56
ų
Cell a
3.1314
Å
Cell b
4.9012
Å
Cell c
16.3218
Å
α angle
105.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Nb2Bi3
Ti
7.00 · 58.3%
Nb
2.00 · 16.7%
Bi
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4135
eV/atom
Formation energy
0.2862
eV/atom
Corrected total energy
-83.6129
eV
Raw total energy
-83.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

Ti3Bi Ti2NbBi

Computed at

2023-06-13 18:14:14.927255

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: agm005632905).

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 agm005632905
data_agm005632905
_cell_length_a     3.13136
_cell_length_b     4.90121
_cell_length_c     16.32178
_cell_angle_alpha  105.35098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.56020
_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 0.50000 0.02524 0.82194 1.00000
  Ti2 Ti 0.50000 0.97476 0.17806 1.00000
  Ti3 Ti 0.50000 0.71041 0.45480 1.00000
  Ti4 Ti 0.50000 0.28959 0.54520 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.00000 0.56669 0.85681 1.00000
  Ti7 Ti 0.00000 0.43331 0.14319 1.00000
  Nb1 Nb 0.50000 0.55772 0.28160 1.00000
  Nb2 Nb 0.50000 0.44228 0.71840 1.00000
  Bi1 Bi 0.00000 0.86260 0.62808 1.00000
  Bi2 Bi 0.00000 0.13740 0.37192 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
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