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TiInBi

Alexandria ALEX

Alex-ID: agm005693759 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
TiInBi
Alex-ID
agm005693759
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
288.09
ų
Cell a
5.8619
Å
Cell b
5.8324
Å
Cell c
10.1778
Å
α angle
81.68
°
β angle
73.26
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInBi
Ti
4.00 · 33.3%
In
4.00 · 33.3%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.0701
eV/atom
Corrected total energy
-59.0234
eV
Raw total energy
-59.0234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
10.7726
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC_239_spg70

Decomposition

Ti8Bi9 Ti2In5 TiBi2

Computed at

2023-06-18 13:10:40.538285

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: agm005693759).

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 agm005693759
data_agm005693759
_cell_length_a     5.86191
_cell_length_b     5.83237
_cell_length_c     10.17780
_cell_angle_alpha  81.67912
_cell_angle_beta   73.26323
_cell_angle_gamma  59.83234
_cell_volume       288.09399
_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 0.62269 0.50000 0.75461 1.00000
  Ti2 Ti 0.87731 0.50000 0.24539 1.00000
  Ti3 Ti 0.12731 0.00000 0.74539 1.00000
  Ti4 Ti 0.87269 1.00000 0.25461 1.00000
  In1 In 0.15663 0.50000 0.68675 1.00000
  In2 In 0.34337 0.50000 0.31325 1.00000
  In3 In 0.59337 1.00000 0.81325 1.00000
  In4 In 0.40663 0.00000 0.18675 1.00000
  Bi1 Bi 0.58175 0.83650 0.50000 1.00000
  Bi2 Bi 0.91825 0.16350 0.50000 1.00000
  Bi3 Bi 0.16825 0.66350 1.00000 1.00000
  Bi4 Bi 0.83175 0.33650 0.00000 1.00000
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