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Ti4SiB

Alexandria ALEX

Alex-ID: agm005877509 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Ti4SiB
Alex-ID
agm005877509
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
169.69
ų
Cell a
4.8412
Å
Cell b
5.9204
Å
Cell c
5.9204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4SiB
Ti
8.00 · 66.7%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.5339
eV/atom
Corrected total energy
-93.7675
eV
Raw total energy
-93.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Ti6Si2B Ti TiB

Computed at

2023-07-27 05:30:14.210003

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: agm005877509).

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 agm005877509
data_agm005877509
_cell_length_a     4.84120
_cell_length_b     5.92038
_cell_length_c     5.92038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.68828
_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 0.00000 0.17534 0.64378 1.00000
  Ti2 Ti 0.00000 0.82466 0.35622 1.00000
  Ti3 Ti 0.00000 0.35622 0.17534 1.00000
  Ti4 Ti 0.00000 0.64378 0.82466 1.00000
  Ti5 Ti 0.50000 0.82466 0.64378 1.00000
  Ti6 Ti 0.50000 0.17534 0.35622 1.00000
  Ti7 Ti 0.50000 0.64378 0.17534 1.00000
  Ti8 Ti 0.50000 0.35622 0.82466 1.00000
  Si1 Si 0.25000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.00000 0.00000 1.00000
  B1 B 0.25000 0.50000 0.50000 1.00000
  B2 B 0.75000 0.50000 0.50000 1.00000
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