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Ac(In2Sn)6

Alexandria ALEX

Alex-ID: agm003684516 · Space group: R-3m (#166)

Basic Information

Formula
Ac(In2Sn)6
Alex-ID
agm003684516
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
568.11
ų
Cell a
8.7275
Å
Cell b
8.7275
Å
Cell c
8.7275
Å
α angle
106.00
°
β angle
106.00
°
γ angle
106.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(In2Sn)6
Ac
1.00 · 5.3%
In
12.00 · 63.2%
Sn
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
0.0488
eV/atom
Corrected total energy
-60.4342
eV
Raw total energy
-60.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

AcSn5 Sn In

Computed at

2022-04-12 22:58:50.658617

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: agm003684516).

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 agm003684516
data_agm003684516
_cell_length_a     8.72755
_cell_length_b     8.72755
_cell_length_c     8.72755
_cell_angle_alpha  105.99667
_cell_angle_beta   105.99667
_cell_angle_gamma  105.99667
_cell_volume       568.10616
_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
  In1 In 0.89151 0.10849 0.50000 1.00000
  In2 In 0.86996 0.63196 0.63196 1.00000
  In3 In 0.63196 0.63196 0.86996 1.00000
  In4 In 0.36804 0.13004 0.36804 1.00000
  In5 In 0.36804 0.36804 0.13004 1.00000
  In6 In 0.13004 0.36804 0.36804 1.00000
  In7 In 0.10849 0.50000 0.89151 1.00000
  In8 In 0.50000 0.89151 0.10849 1.00000
  In9 In 0.10849 0.89151 0.50000 1.00000
  In10 In 0.89151 0.50000 0.10849 1.00000
  In11 In 0.50000 0.10849 0.89151 1.00000
  In12 In 0.63196 0.86996 0.63196 1.00000
  Sn1 Sn 0.72018 0.30329 0.30329 1.00000
  Sn2 Sn 0.30329 0.30329 0.72018 1.00000
  Sn3 Sn 0.30329 0.72018 0.30329 1.00000
  Sn4 Sn 0.69671 0.69671 0.27982 1.00000
  Sn5 Sn 0.27982 0.69671 0.69671 1.00000
  Sn6 Sn 0.69671 0.27982 0.69671 1.00000
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