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LiSiTc

Alexandria ALEX

Alex-ID: agm005690705 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiSiTc
Alex-ID
agm005690705
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.55
ų
Cell a
3.0520
Å
Cell b
2.9186
Å
Cell c
12.8511
Å
α angle
85.90
°
β angle
96.85
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSiTc
Li
2.00 · 33.3%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4428
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-34.9751
eV
Raw total energy
-34.9751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
3.6585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

SiTc Li17Si4 SiTc2

Computed at

2023-06-17 19:36:08.666820

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: agm005690705).

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 agm005690705
data_agm005690705
_cell_length_a     3.05205
_cell_length_b     2.91863
_cell_length_c     12.85113
_cell_angle_alpha  85.90393
_cell_angle_beta   96.84823
_cell_angle_gamma  58.36583
_cell_volume       95.54730
_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
  Li1 Li 0.60415 0.69177 0.39998 1.00000
  Li2 Li 0.39585 0.30823 0.60002 1.00000
  Si1 Si 0.59255 0.40878 0.09342 1.00000
  Si2 Si 0.40745 0.59122 0.90658 1.00000
  Tc1 Tc 0.06109 0.60218 0.22439 1.00000
  Tc2 Tc 0.93891 0.39782 0.77561 1.00000
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