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Ti2BeSi

Alexandria ALEX

Alex-ID: agm002801428 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ti2BeSi
Alex-ID
agm002801428
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
116.28
ų
Cell a
6.7299
Å
Cell b
6.7299
Å
Cell c
5.4072
Å
α angle
51.51
°
β angle
51.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2BeSi
Be
2.00 · 25.0%
Si
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5946
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-49.8039
eV
Raw total energy
-49.8039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TiBe3 Ti5Si3

Computed at

2016-12-17 06:55:06

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: agm002801428).

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 agm002801428
data_agm002801428
_cell_length_a     6.72988
_cell_length_b     6.72988
_cell_length_c     5.40717
_cell_angle_alpha  51.51499
_cell_angle_beta   51.51499
_cell_angle_gamma  90.00000
_cell_volume       116.28403
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.61460 0.12500 0.25000 1.00000
  Ti2 Ti 0.13540 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.38540 0.75000 1.00000
  Ti4 Ti 0.87500 0.86460 0.75000 1.00000
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