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Ti3AgBi5

Alexandria ALEX

Alex-ID: agm072386677 · Space group: P6/mmm (#191)

Basic Information

Formula
Ti3AgBi5
Alex-ID
agm072386677
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
250.61
ų
Cell a
5.7096
Å
Cell b
5.7096
Å
Cell c
8.8767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AgBi5
Ti
3.00 · 33.3%
Ag
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-45.8232
eV
Raw total energy
-45.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8099
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ti8Bi9 Ag TiBi2

Computed at

2024-09-24 22:32:43.260968

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: agm072386677).

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 agm072386677
data_agm072386677
_cell_length_a     5.70963
_cell_length_b     5.70963
_cell_length_c     8.87666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.60847
_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 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.66667 0.33333 0.78807 1.00000
  Bi3 Bi 0.33333 0.66667 0.21193 1.00000
  Bi4 Bi 0.33333 0.66667 0.78807 1.00000
  Bi5 Bi 0.66667 0.33333 0.21193 1.00000
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