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TiBi

Alexandria ALEX

Alex-ID: agm002190888 · Space group: Cmcm (#63)

Basic Information

Formula
TiBi
Alex-ID
agm002190888
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
269.47
ų
Cell a
3.6959
Å
Cell b
5.5921
Å
Cell c
13.8149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBi
Bi
6.00 · 50.0%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-72.2032
eV
Raw total energy
-72.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_133_spg63

Decomposition

Ti2Bi Ti8Bi9

Computed at

2018-06-18 13:49:27

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: agm002190888).

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 agm002190888
data_agm002190888
_cell_length_a     3.69587
_cell_length_b     5.59206
_cell_length_c     13.81493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.30337
_cell_volume       269.46850
_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
  Bi1 Bi 0.68806 0.37632 0.75000 1.00000
  Bi2 Bi 0.31194 0.62368 0.25000 1.00000
  Bi3 Bi 0.63849 0.27683 0.44947 1.00000
  Bi4 Bi 0.36151 0.72317 0.55053 1.00000
  Bi5 Bi 0.36151 0.72317 0.94947 1.00000
  Bi6 Bi 0.63849 0.27683 0.05053 1.00000
  Ti1 Ti 0.07000 0.13999 0.88722 1.00000
  Ti2 Ti 0.93000 0.86001 0.11278 1.00000
  Ti3 Ti 0.93000 0.86001 0.38722 1.00000
  Ti4 Ti 0.07000 0.13999 0.61278 1.00000
  Ti5 Ti 0.40768 0.81582 0.75000 1.00000
  Ti6 Ti 0.59232 0.18418 0.25000 1.00000
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