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Ac2ScSn6

Alexandria ALEX

Alex-ID: agm005809681 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac2ScSn6
Alex-ID
agm005809681
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
262.70
ų
Cell a
7.1880
Å
Cell b
7.1880
Å
Cell c
7.1895
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ScSn6
Ac
2.00 · 22.2%
Sc
1.00 · 11.1%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.5117
eV/atom
Corrected total energy
-43.1703
eV
Raw total energy
-43.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

AcScSn3 AcSn3

Computed at

2023-07-12 22:26:20.030037

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: agm005809681).

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 agm005809681
data_agm005809681
_cell_length_a     7.18796
_cell_length_b     7.18796
_cell_length_c     7.18946
_cell_angle_alpha  60.00665
_cell_angle_beta   60.00663
_cell_angle_gamma  60.00505
_cell_volume       262.69576
_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 0.24997 0.24997 0.24996 1.00000
  Ac2 Ac 0.75003 0.75003 0.75004 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.21770 0.21770 0.78249 1.00000
  Sn2 Sn 0.21765 0.78215 0.21780 1.00000
  Sn3 Sn 0.78235 0.21785 0.78220 1.00000
  Sn4 Sn 0.78215 0.21765 0.21780 1.00000
  Sn5 Sn 0.21785 0.78235 0.78220 1.00000
  Sn6 Sn 0.78230 0.78230 0.21751 1.00000
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