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Ti8Si2Bi4Pd

Alexandria ALEX

Alex-ID: agm020078102 · Space group: I-42m (#121)

Basic Information

Formula
Ti8Si2Bi4Pd
Alex-ID
agm020078102
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
283.99
ų
Cell a
7.9124
Å
Cell b
7.9124
Å
Cell c
7.9124
Å
α angle
95.85
°
β angle
95.85
°
γ angle
142.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Si2Bi4Pd
Ti
8.00 · 53.3%
Si
2.00 · 13.3%
Bi
4.00 · 26.7%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.4296
eV/atom
Corrected total energy
-101.1655
eV
Raw total energy
-101.1655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
14.8620
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Ti2Pd Ti3Pd5 Ti5Si3 Ti8Bi9

Computed at

2024-11-13 16:22:09.781675

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: agm020078102).

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 agm020078102
data_agm020078102
_cell_length_a     7.91241
_cell_length_b     7.91241
_cell_length_c     7.91241
_cell_angle_alpha  95.84632
_cell_angle_beta   95.84632
_cell_angle_gamma  142.77622
_cell_volume       283.99052
_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 0.55721 0.33295 0.37646 1.00000
  Ti2 Ti 0.95649 0.18075 0.62354 1.00000
  Ti3 Ti 0.44279 0.81925 0.77574 1.00000
  Ti4 Ti 0.04351 0.66705 0.22426 1.00000
  Ti5 Ti 0.66705 0.04351 0.22426 1.00000
  Ti6 Ti 0.81925 0.44279 0.77574 1.00000
  Ti7 Ti 0.18075 0.95649 0.62354 1.00000
  Ti8 Ti 0.33295 0.55721 0.37646 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.06297 0.36716 0.00000 1.00000
  Bi2 Bi 0.36716 0.06297 0.00000 1.00000
  Bi3 Bi 0.93703 0.93703 0.30419 1.00000
  Bi4 Bi 0.63284 0.63284 0.69581 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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