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Sc10(SnBi)3

Alexandria ALEX

Alex-ID: agm005668945 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sc10(SnBi)3
Alex-ID
agm005668945
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
383.53
ų
Cell a
6.0559
Å
Cell b
8.5515
Å
Cell c
8.5515
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc10(SnBi)3
Sc
10.00 · 62.5%
Sn
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.6410
eV/atom
Corrected total energy
-97.2225
eV
Raw total energy
-97.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.0848
Total magnetisation
0.7420
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Sc20(Sn3Bi)3 Sc5Bi3

Computed at

2023-06-19 15:03:25.410634

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: agm005668945).

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 agm005668945
data_agm005668945
_cell_length_a     6.05591
_cell_length_b     8.55151
_cell_length_c     8.55151
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.52654
_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 0.25565 0.66667 0.33333 1.00000
  Sc2 Sc 0.25565 0.33333 0.66667 1.00000
  Sc3 Sc 0.74435 0.33333 0.66667 1.00000
  Sc4 Sc 0.74435 0.66667 0.33333 1.00000
  Sc5 Sc 0.50000 0.00000 0.76140 1.00000
  Sc6 Sc 0.50000 0.76140 0.00000 1.00000
  Sc7 Sc 0.50000 0.23860 0.23860 1.00000
  Sc8 Sc 0.00000 0.00000 0.23696 1.00000
  Sc9 Sc 0.00000 0.23696 1.00000 1.00000
  Sc10 Sc 0.00000 0.76304 0.76304 1.00000
  Sn1 Sn 0.50000 0.00000 0.38988 1.00000
  Sn2 Sn 0.50000 0.38988 0.00000 1.00000
  Sn3 Sn 0.50000 0.61012 0.61012 1.00000
  Bi1 Bi 0.00000 0.00000 0.60714 1.00000
  Bi2 Bi 0.00000 0.60714 1.00000 1.00000
  Bi3 Bi 0.00000 0.39286 0.39286 1.00000
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