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Ac5Si3

Alexandria ALEX

Alex-ID: agm007988095 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac5Si3
Alex-ID
agm007988095
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
541.18
ų
Cell a
9.2680
Å
Cell b
9.2680
Å
Cell c
7.2751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Si3
Ac
10.00 · 62.5%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.4209
eV/atom
Corrected total energy
-80.3571
eV
Raw total energy
-80.3571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7559
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Ac3Si2 Ac

Computed at

2024-05-05 13:59:48.307298

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: agm007988095).

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 agm007988095
data_agm007988095
_cell_length_a     9.26801
_cell_length_b     9.26801
_cell_length_c     7.27511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       541.18173
_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 0.33333 0.66667 0.00000 1.00000
  Ac2 Ac 0.66667 0.33333 0.50000 1.00000
  Ac3 Ac 0.66667 0.33333 0.00000 1.00000
  Ac4 Ac 0.33333 0.66667 0.50000 1.00000
  Ac5 Ac 0.00000 0.75092 0.75000 1.00000
  Ac6 Ac 0.00000 0.24908 0.25000 1.00000
  Ac7 Ac 0.75092 0.00000 0.75000 1.00000
  Ac8 Ac 0.24908 0.24908 0.75000 1.00000
  Ac9 Ac 0.75092 0.75092 0.25000 1.00000
  Ac10 Ac 0.24908 0.00000 0.25000 1.00000
  Si1 Si 0.00000 0.39546 0.75000 1.00000
  Si2 Si 0.00000 0.60454 0.25000 1.00000
  Si3 Si 0.39546 0.00000 0.75000 1.00000
  Si4 Si 0.60454 0.60454 0.75000 1.00000
  Si5 Si 0.39546 0.39546 0.25000 1.00000
  Si6 Si 0.60454 0.00000 0.25000 1.00000
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