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Al6SiTc2

Alexandria ALEX

Alex-ID: agm005672487 · Space group: C2/m (#12)

Basic Information

Formula
Al6SiTc2
Alex-ID
agm005672487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.08
ų
Cell a
3.8944
Å
Cell b
6.0041
Å
Cell c
6.4180
Å
α angle
110.41
°
β angle
107.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6SiTc2
Al
6.00 · 66.7%
Si
1.00 · 11.1%
Tc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.2271
eV/atom
Corrected total energy
-50.6724
eV
Raw total energy
-50.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
3.4843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Al4Tc Al12Tc AlSiTc

Computed at

2023-07-12 08:03:39.659733

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: agm005672487).

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 agm005672487
data_agm005672487
_cell_length_a     3.89443
_cell_length_b     6.00408
_cell_length_c     6.41805
_cell_angle_alpha  110.40501
_cell_angle_beta   107.66172
_cell_angle_gamma  89.99999
_cell_volume       133.07998
_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
  Al1 Al 0.39732 0.84541 0.79464 1.00000
  Al2 Al 0.60268 0.15459 0.20536 1.00000
  Al3 Al 0.72459 0.84418 0.44917 1.00000
  Al4 Al 0.17327 0.50238 0.34654 1.00000
  Al5 Al 0.27541 0.15582 0.55083 1.00000
  Al6 Al 0.82673 0.49762 0.65346 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.95109 0.22103 0.90217 1.00000
  Tc2 Tc 0.04891 0.77897 0.09783 1.00000
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