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AcTiSi2Tc

Alexandria ALEX

Alex-ID: agm005017477 · Space group: I-4m2 (#119)

Basic Information

Formula
AcTiSi2Tc
Alex-ID
agm005017477
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.96
ų
Cell a
4.1551
Å
Cell b
4.1551
Å
Cell c
6.4410
Å
α angle
108.82
°
β angle
108.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTiSi2Tc
Ac
1.00 · 20.0%
Ti
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-0.5965
eV/atom
Corrected total energy
-36.1979
eV
Raw total energy
-36.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1575
eV
DOS at Fermi level
4.5100
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

AcSi TiSiTc

Computed at

2022-07-05 03:38:57.282924

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: agm005017477).

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 agm005017477
data_agm005017477
_cell_length_a     4.15508
_cell_length_b     4.15508
_cell_length_c     6.44105
_cell_angle_alpha  108.81701
_cell_angle_beta   108.81701
_cell_angle_gamma  90.00000
_cell_volume       98.95942
_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 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61997 0.61997 0.23994 1.00000
  Si2 Si 0.38003 0.38003 0.76006 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
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