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Ac6CdSn5

Alexandria ALEX

Alex-ID: agm003676049 · Space group: Immm (#71)

Basic Information

Formula
Ac6CdSn5
Alex-ID
agm003676049
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.98
ų
Cell a
5.9638
Å
Cell b
9.7192
Å
Cell c
10.2337
Å
α angle
61.65
°
β angle
73.04
°
γ angle
52.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CdSn5
Ac
6.00 · 50.0%
Cd
1.00 · 8.3%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.5685
eV/atom
Corrected total energy
-52.4110
eV
Raw total energy
-52.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.7674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ac5Sn4 AcCdSn

Computed at

2022-04-09 20:01:48.866408

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: agm003676049).

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 agm003676049
data_agm003676049
_cell_length_a     5.96381
_cell_length_b     9.71921
_cell_length_c     10.23372
_cell_angle_alpha  61.64964
_cell_angle_beta   73.04334
_cell_angle_gamma  52.10802
_cell_volume       411.97605
_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 0.74423 0.08600 0.33965 1.00000
  Ac2 Ac 0.25577 0.57435 0.33965 1.00000
  Ac3 Ac 0.23756 0.26302 1.00000 1.00000
  Ac4 Ac 0.76244 0.73698 0.00000 1.00000
  Ac5 Ac 0.74423 0.42565 0.66035 1.00000
  Ac6 Ac 0.25577 0.91400 0.66035 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.15798 0.68404 1.00000
  Sn2 Sn 1.00000 0.33080 0.33840 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.66920 0.66160 1.00000
  Sn5 Sn 0.50000 0.84202 0.31596 1.00000
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