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AlSiTc

Alexandria ALEX

Alex-ID: agm005666567 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AlSiTc
Alex-ID
agm005666567
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
88.15
ų
Cell a
3.3838
Å
Cell b
3.3838
Å
Cell c
7.6988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSiTc
Al
2.00 · 33.3%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.4730
eV/atom
Corrected total energy
-41.9070
eV
Raw total energy
-41.9070
eV

Electronic Structure

Indirect band gap
0.1537
eV
Direct band gap
0.5425
eV
DOS at Fermi level
0.2338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_41_spg129

Decomposition

AlSiTc

Computed at

2023-06-19 07:56:02.644433

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: agm005666567).

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 agm005666567
data_agm005666567
_cell_length_a     3.38381
_cell_length_b     3.38382
_cell_length_c     7.69882
_cell_angle_alpha  89.99822
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.15306
_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 0.25000 0.24999 0.39962 1.00000
  Al2 Al 0.75000 0.75001 0.60038 1.00000
  Si1 Si 0.25000 0.75001 1.00000 1.00000
  Si2 Si 0.75000 0.24999 0.00000 1.00000
  Tc1 Tc 0.25000 0.25001 0.76643 1.00000
  Tc2 Tc 0.75000 0.74999 0.23357 1.00000
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