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Ac6InSn5

Alexandria ALEX

Alex-ID: agm003676352 · Space group: Immm (#71)

Basic Information

Formula
Ac6InSn5
Alex-ID
agm003676352
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
408.57
ų
Cell a
5.4520
Å
Cell b
10.6622
Å
Cell c
9.7596
Å
α angle
56.89
°
β angle
73.80
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6InSn5
Ac
6.00 · 50.0%
In
1.00 · 8.3%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.5816
eV/atom
Corrected total energy
-54.4137
eV
Raw total energy
-54.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ac5Sn4 Ac3In5 AcSn

Computed at

2022-04-28 04:08:46.026824

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: agm003676352).

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 agm003676352
data_agm003676352
_cell_length_a     5.45205
_cell_length_b     10.66218
_cell_length_c     9.75962
_cell_angle_alpha  56.89086
_cell_angle_beta   73.80101
_cell_angle_gamma  59.28835
_cell_volume       408.56668
_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 0.74856 0.08295 0.33687 1.00000
  Ac2 Ac 0.25145 0.58018 0.33687 1.00000
  Ac3 Ac 0.24665 0.25305 0.00000 1.00000
  Ac4 Ac 0.75335 0.74695 1.00000 1.00000
  Ac5 Ac 0.74855 0.41982 0.66313 1.00000
  Ac6 Ac 0.25144 0.91705 0.66313 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49999 0.16178 0.67646 1.00000
  Sn2 Sn 1.00000 0.33241 0.33520 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.66759 0.66480 1.00000
  Sn5 Sn 0.50001 0.83822 0.32354 1.00000
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