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Ac6SmSn2

Alexandria ALEX

Alex-ID: agm003499985 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac6SmSn2
Alex-ID
agm003499985
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
726.16
ų
Cell a
5.6323
Å
Cell b
12.2199
Å
Cell c
12.2199
Å
α angle
59.70
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SmSn2
Ac
12.00 · 66.7%
Sm
2.00 · 11.1%
Sn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.1969
eV/atom
Corrected total energy
-78.3047
eV
Raw total energy
-78.3047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4823
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C6_646_spg15

Decomposition

Ac5Sn3 Ac2Sm3Sn4 Ac

Computed at

2022-04-25 15:18:07.261616

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: agm003499985).

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 agm003499985
data_agm003499985
_cell_length_a     5.63230
_cell_length_b     12.21988
_cell_length_c     12.21988
_cell_angle_alpha  59.70056
_cell_angle_beta   89.98448
_cell_angle_gamma  89.98448
_cell_volume       726.15846
_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 0.25195 0.66764 0.50217 1.00000
  Ac2 Ac 0.24805 0.49783 0.33236 1.00000
  Ac3 Ac 0.74805 0.33236 0.49783 1.00000
  Ac4 Ac 0.75195 0.50217 0.66764 1.00000
  Ac5 Ac 0.74879 0.13512 0.35675 1.00000
  Ac6 Ac 0.75121 0.64325 0.86488 1.00000
  Ac7 Ac 0.25121 0.86488 0.64325 1.00000
  Ac8 Ac 0.24879 0.35675 0.13512 1.00000
  Ac9 Ac 0.25026 0.79227 0.00986 1.00000
  Ac10 Ac 0.24974 0.99014 0.20773 1.00000
  Ac11 Ac 0.74974 0.20773 0.99014 1.00000
  Ac12 Ac 0.75026 0.00986 0.79227 1.00000
  Sm1 Sm 0.25000 0.24537 0.75463 1.00000
  Sm2 Sm 0.75000 0.75463 0.24537 1.00000
  Sn1 Sn 0.25173 0.47743 0.82612 1.00000
  Sn2 Sn 0.24827 0.17388 0.52257 1.00000
  Sn3 Sn 0.74827 0.52257 0.17388 1.00000
  Sn4 Sn 0.75173 0.82612 0.47743 1.00000
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