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Sc6Sn2O

Alexandria ALEX

Alex-ID: agm003501006 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sc6Sn2O
Alex-ID
agm003501006
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.37
ų
Cell a
5.1722
Å
Cell b
6.3460
Å
Cell c
6.3460
Å
α angle
59.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Sn2O
Sc
6.00 · 66.7%
Sn
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.1409
eV/atom
Corrected total energy
-61.2213
eV
Raw total energy
-60.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4650
Total magnetisation
0.9210
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Sc5Sn3 Sc Sc2O3

Computed at

2022-04-24 19:48:56.051369

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: agm003501006).

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 agm003501006
data_agm003501006
_cell_length_a     5.17216
_cell_length_b     6.34599
_cell_length_c     6.34599
_cell_angle_alpha  59.98912
_cell_angle_beta   90.00147
_cell_angle_gamma  90.00147
_cell_volume       180.36530
_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
  Sc1 Sc 0.24559 0.33405 0.83286 1.00000
  Sc2 Sc 0.24544 0.83293 0.83293 1.00000
  Sc3 Sc 0.24559 0.83286 0.33405 1.00000
  Sc4 Sc 0.75441 0.66595 0.16714 1.00000
  Sc5 Sc 0.75456 0.16707 0.16707 1.00000
  Sc6 Sc 0.75441 0.16714 0.66595 1.00000
  Sn1 Sn 0.74359 0.66669 0.66669 1.00000
  Sn2 Sn 0.25641 0.33331 0.33331 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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