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Al2SiTc

Alexandria ALEX

Alex-ID: agm005779993 · Space group: P2_1/m (#11)

Basic Information

Formula
Al2SiTc
Alex-ID
agm005779993
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
116.46
ų
Cell a
4.3437
Å
Cell b
5.1505
Å
Cell c
5.4243
Å
α angle
106.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2SiTc
Al
4.00 · 50.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-49.3445
eV
Raw total energy
-49.3445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6611_spg6

Decomposition

Al12Tc AlSiTc Si

Computed at

2023-07-11 18:26:33.597281

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: agm005779993).

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 agm005779993
data_agm005779993
_cell_length_a     4.34367
_cell_length_b     5.15051
_cell_length_c     5.42433
_cell_angle_alpha  106.32767
_cell_angle_beta   90.00028
_cell_angle_gamma  90.00039
_cell_volume       116.45969
_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 0.75000 0.34058 0.90471 1.00000
  Al2 Al 0.25000 0.65942 0.09529 1.00000
  Al3 Al 0.25000 0.05572 0.67108 1.00000
  Al4 Al 0.75000 0.94428 0.32892 1.00000
  Si1 Si 0.25000 0.54708 0.62427 1.00000
  Si2 Si 0.75000 0.45292 0.37573 1.00000
  Tc1 Tc 0.75000 0.81016 0.78337 1.00000
  Tc2 Tc 0.25000 0.18984 0.21663 1.00000
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