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HEAS Data Platform · Materials Science Database

Sc5ZnSn3

Alexandria ALEX

Alex-ID: agm050620243 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc5ZnSn3
Alex-ID
agm050620243
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
396.49
ų
Cell a
8.6376
Å
Cell b
8.6376
Å
Cell c
6.1365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5ZnSn3
Sc
10.00 · 55.6%
Zn
2.00 · 11.1%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6384
eV/atom
Corrected total energy
-101.3808
eV
Raw total energy
-101.3808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1406
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Sc5ZnSn3

Computed at

2024-10-26 02:33:37.217824

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: agm050620243).

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 agm050620243
data_agm050620243
_cell_length_a     8.63756
_cell_length_b     8.63756
_cell_length_c     6.13646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       396.48795
_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 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.50000 1.00000
  Sc3 Sc 0.66667 0.33333 0.00000 1.00000
  Sc4 Sc 0.33333 0.66667 0.50000 1.00000
  Sc5 Sc 0.00000 0.73010 0.75000 1.00000
  Sc6 Sc 0.73010 0.00000 0.75000 1.00000
  Sc7 Sc 0.26990 0.26990 0.75000 1.00000
  Sc8 Sc 0.00000 0.26990 0.25000 1.00000
  Sc9 Sc 0.26990 0.00000 0.25000 1.00000
  Sc10 Sc 0.73010 0.73010 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.38154 0.75000 1.00000
  Sn2 Sn 0.38154 0.00000 0.75000 1.00000
  Sn3 Sn 0.61846 0.61846 0.75000 1.00000
  Sn4 Sn 0.00000 0.61846 0.25000 1.00000
  Sn5 Sn 0.61846 0.00000 0.25000 1.00000
  Sn6 Sn 0.38154 0.38154 0.25000 1.00000
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