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AcSiTc

Alexandria ALEX

Alex-ID: agm003606751 · Space group: P4/nmm (#129)

Basic Information

Formula
AcSiTc
Alex-ID
agm003606751
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
141.51
ų
Cell a
4.4435
Å
Cell b
4.4434
Å
Cell c
7.1672
Å
α angle
90.03
°
β angle
90.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSiTc
Ac
2.00 · 33.3%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5021
eV/atom
Corrected total energy
-42.8073
eV
Raw total energy
-42.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
4.4034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

AcSiTc

Computed at

2022-03-15 15:09:34.941507

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: agm003606751).

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 agm003606751
data_agm003606751
_cell_length_a     4.44346
_cell_length_b     4.44341
_cell_length_c     7.16718
_cell_angle_alpha  90.02501
_cell_angle_beta   90.02553
_cell_angle_gamma  89.98627
_cell_volume       141.50978
_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 0.81342 0.86632 0.60891 1.00000
  Ac2 Ac 0.31375 0.36662 0.23029 1.00000
  Si1 Si 0.81365 0.86652 0.07661 1.00000
  Si2 Si 0.31352 0.36642 0.76259 1.00000
  Tc1 Tc 0.81356 0.36650 0.91960 1.00000
  Tc2 Tc 0.31361 0.86645 0.91961 1.00000
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