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LuTiSi

Alexandria ALEX

Alex-ID: agm002317841 · Space group: P-62m (#189)

Basic Information

Formula
LuTiSi
Alex-ID
agm002317841
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.26
ų
Cell a
4.0036
Å
Cell b
7.0894
Å
Cell c
7.0894
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuTiSi
Si
3.00 · 33.3%
Lu
3.00 · 33.3%
Ti
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.6043
eV/atom
Corrected total energy
-58.9559
eV
Raw total energy
-58.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1736
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

LuTiSi

Computed at

2018-10-04 19:39:57

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: agm002317841).

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 agm002317841
data_agm002317841
_cell_length_a     4.00359
_cell_length_b     7.08942
_cell_length_c     7.08942
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.26189
_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
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.33333 0.66667 1.00000
  Si3 Si 0.00000 0.66667 0.33333 1.00000
  Lu1 Lu 0.50000 1.00000 0.58739 1.00000
  Lu2 Lu 0.50000 0.41261 0.41261 1.00000
  Lu3 Lu 0.50000 0.58739 0.00000 1.00000
  Ti1 Ti 0.00000 0.23558 1.00000 1.00000
  Ti2 Ti 0.00000 0.76442 0.76442 1.00000
  Ti3 Ti 0.00000 0.00000 0.23558 1.00000
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