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Ac6Sn2O

Alexandria ALEX

Alex-ID: agm097182269 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac6Sn2O
Alex-ID
agm097182269
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
299.65
ų
Cell a
5.3098
Å
Cell b
5.3098
Å
Cell c
10.6281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Sn2O
Ac
6.00 · 66.7%
Sn
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.9437
eV/atom
Corrected total energy
-46.1075
eV
Raw total energy
-45.4052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Ac5Sn3 Ac2O3 Ac

Computed at

2025-04-07 05:07:18

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: agm097182269).

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 agm097182269
data_agm097182269
_cell_length_a     5.30978
_cell_length_b     5.30978
_cell_length_c     10.62813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.64728
_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 0.75137 1.00000
  Ac2 Ac 0.00000 0.00000 0.24863 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Ac4 Ac 0.00000 0.50000 0.00000 1.00000
  Ac5 Ac 0.50000 0.00000 0.50000 1.00000
  Ac6 Ac 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.74530 1.00000
  Sn2 Sn 0.50000 0.50000 0.25470 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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