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AcAl2SiTc2

Alexandria ALEX

Alex-ID: agm004748748 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcAl2SiTc2
Alex-ID
agm004748748
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.50
ų
Cell a
4.5503
Å
Cell b
4.5503
Å
Cell c
5.9648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl2SiTc2
Ac
1.00 · 16.7%
Al
2.00 · 33.3%
Si
1.00 · 16.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.3282
eV/atom
Corrected total energy
-39.7238
eV
Raw total energy
-39.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7028
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Al2Tc Ac3(AlSi)2 AlTc2 AlSiTc

Computed at

2022-07-11 17:53:03.141877

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: agm004748748).

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 agm004748748
data_agm004748748
_cell_length_a     4.55026
_cell_length_b     4.55026
_cell_length_c     5.96483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.50079
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.75865 1.00000
  Al2 Al 0.50000 0.50000 0.24135 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.00000 1.00000
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