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AcSi5Tc3

Alexandria ALEX

Alex-ID: agm072846471 · Space group: P6/mmm (#191)

Basic Information

Formula
AcSi5Tc3
Alex-ID
agm072846471
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
161.43
ų
Cell a
5.5481
Å
Cell b
5.5481
Å
Cell c
6.0558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSi5Tc3
Ac
1.00 · 11.1%
Si
5.00 · 55.6%
Tc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3821
eV/atom
Formation energy
-0.1799
eV/atom
Corrected total energy
-63.9407
eV
Raw total energy
-63.9407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0883
Total magnetisation
1.9193
μB

Additional Information

Prototype ID

AB3C5_1176_spg191

Decomposition

Ac(SiTc)2 Si7Tc4 AcSi

Computed at

2024-09-24 20:25:17.061498

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: agm072846471).

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 agm072846471
data_agm072846471
_cell_length_a     5.54806
_cell_length_b     5.54806
_cell_length_c     6.05582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.43075
_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
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.66667 0.33333 0.80810 1.00000
  Si3 Si 0.33333 0.66667 0.19190 1.00000
  Si4 Si 0.33333 0.66667 0.80810 1.00000
  Si5 Si 0.66667 0.33333 0.19190 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
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