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YTiSi

Alexandria ALEX

Alex-ID: agm070113541 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YTiSi
Alex-ID
agm070113541
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.61
ų
Cell a
8.1690
Å
Cell b
8.1690
Å
Cell c
8.1690
Å
α angle
151.53
°
β angle
151.53
°
γ angle
40.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTiSi
Y
2.00 · 33.3%
Ti
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.6419
eV/atom
Corrected total energy
-43.4132
eV
Raw total energy
-43.4132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
6.0156
Total magnetisation
2.9252
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

YTiSi

Computed at

2025-04-16 18:05:21

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: agm070113541).

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 agm070113541
data_agm070113541
_cell_length_a     8.16902
_cell_length_b     8.16902
_cell_length_c     8.16902
_cell_angle_alpha  151.53148
_cell_angle_beta   151.53148
_cell_angle_gamma  40.69789
_cell_volume       123.61035
_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
  Y1 Y 0.67467 0.67467 0.00000 1.00000
  Y2 Y 0.32533 0.32533 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.12044 0.12044 0.00000 1.00000
  Si2 Si 0.87956 0.87956 0.00000 1.00000
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