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ScSnSb2

Alexandria ALEX

Alex-ID: agm002887993 · Space group: I-42d (#122)

Basic Information

Formula
ScSnSb2
Alex-ID
agm002887993
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
300.78
ų
Cell a
6.6672
Å
Cell b
6.6672
Å
Cell c
8.2469
Å
α angle
66.16
°
β angle
66.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSnSb2
Sc
2.00 · 25.0%
Sb
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3277
eV/atom
Formation energy
-0.1497
eV/atom
Corrected total energy
-38.3562
eV
Raw total energy
-38.3562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Sn4Sb3 Sb ScSb

Computed at

2016-03-19 02:08:48

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: agm002887993).

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 agm002887993
data_agm002887993
_cell_length_a     6.66721
_cell_length_b     6.66721
_cell_length_c     8.24695
_cell_angle_alpha  66.15755
_cell_angle_beta   66.15755
_cell_angle_gamma  90.00000
_cell_volume       300.78481
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.61455 0.12500 0.25000 1.00000
  Sb2 Sb 0.13545 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.38545 0.75000 1.00000
  Sb4 Sb 0.87500 0.86455 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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