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ScSnBi

Alexandria ALEX

Alex-ID: agm005678948 · Space group: C2/m (#12)

Basic Information

Formula
ScSnBi
Alex-ID
agm005678948
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.23
ų
Cell a
4.3743
Å
Cell b
6.4227
Å
Cell c
6.2276
Å
α angle
76.10
°
β angle
69.33
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSnBi
Sc
2.00 · 33.3%
Sn
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.3334
eV/atom
Corrected total energy
-30.4313
eV
Raw total energy
-30.4313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0488
eV
DOS at Fermi level
3.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2572_spg12

Decomposition

ScSn2 Bi ScBi

Computed at

2023-06-18 10:31:59.855535

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: agm005678948).

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 agm005678948
data_agm005678948
_cell_length_a     4.37435
_cell_length_b     6.42268
_cell_length_c     6.22760
_cell_angle_alpha  76.10268
_cell_angle_beta   69.32500
_cell_angle_gamma  89.92213
_cell_volume       158.23272
_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 0.34565 0.41083 0.80810 1.00000
  Sc2 Sc 0.65435 0.58917 0.19190 1.00000
  Sn1 Sn 0.29762 0.88662 0.90545 1.00000
  Sn2 Sn 0.70238 0.11338 0.09455 1.00000
  Bi1 Bi 0.01830 0.26093 0.46295 1.00000
  Bi2 Bi 0.98170 0.73907 0.53705 1.00000
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