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Ac5Si3

Alexandria ALEX

Alex-ID: agm005534846 · Space group: I4/mcm (#140)

Basic Information

Formula
Ac5Si3
Alex-ID
agm005534846
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
511.82
ų
Cell a
8.2765
Å
Cell b
8.2765
Å
Cell c
9.4909
Å
α angle
115.85
°
β angle
115.85
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.4369
eV/atom
Corrected total energy
-80.6134
eV
Raw total energy
-80.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9265
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B5_8_spg140

Decomposition

Ac3Si2 Ac

Computed at

2023-05-28 01:13:14.708477

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: agm005534846).

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 agm005534846
data_agm005534846
_cell_length_a     8.27647
_cell_length_b     8.27647
_cell_length_c     9.49093
_cell_angle_alpha  115.85019
_cell_angle_beta   115.85020
_cell_angle_gamma  90.00000
_cell_volume       511.81778
_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
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.52952 0.02952 0.71016 1.00000
  Ac4 Ac 0.18064 0.68064 0.71016 1.00000
  Ac5 Ac 0.68064 0.52952 0.71016 1.00000
  Ac6 Ac 0.02952 0.18064 0.71016 1.00000
  Ac7 Ac 0.47048 0.97048 0.28984 1.00000
  Ac8 Ac 0.81936 0.31936 0.28984 1.00000
  Ac9 Ac 0.31936 0.47048 0.28984 1.00000
  Ac10 Ac 0.97048 0.81936 0.28984 1.00000
  Si1 Si 0.75000 0.75000 0.50000 1.00000
  Si2 Si 0.25000 0.25000 0.50000 1.00000
  Si3 Si 0.11463 0.61463 0.00000 1.00000
  Si4 Si 0.88537 0.38537 1.00000 1.00000
  Si5 Si 0.38537 0.11463 1.00000 1.00000
  Si6 Si 0.61463 0.88537 0.00000 1.00000
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