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Sc3(ZnSn)4

Alexandria ALEX

Alex-ID: agm009601409 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3(ZnSn)4
Alex-ID
agm009601409
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.73
ų
Cell a
16.8875
Å
Cell b
16.8875
Å
Cell c
3.1181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
164.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(ZnSn)4
Sc
3.00 · 27.3%
Zn
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-42.9886
eV
Raw total energy
-42.9886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_138_spg2

Decomposition

ScZn2Sn ScSn2

Computed at

2024-04-06 14:58:34

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: agm009601409).

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 agm009601409
data_agm009601409
_cell_length_a     16.88752
_cell_length_b     16.88752
_cell_length_c     3.11812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.89479
_cell_volume       231.73234
_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 0.36357 0.63643 0.00000 1.00000
  Sc2 Sc 0.63643 0.36357 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27013 0.72987 0.50000 1.00000
  Zn2 Zn 0.09505 0.90495 0.50000 1.00000
  Zn3 Zn 0.90495 0.09505 0.50000 1.00000
  Zn4 Zn 0.72987 0.27013 0.50000 1.00000
  Sn1 Sn 0.81950 0.18050 0.50000 1.00000
  Sn2 Sn 0.45117 0.54883 0.50000 1.00000
  Sn3 Sn 0.54883 0.45117 0.50000 1.00000
  Sn4 Sn 0.18050 0.81950 0.50000 1.00000
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