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Na(Sc3Sn4)2

Alexandria ALEX

Alex-ID: agm072936552 · Space group: R-3 (#148)

Basic Information

Formula
Na(Sc3Sn4)2
Alex-ID
agm072936552
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
379.31
ų
Cell a
7.6878
Å
Cell b
7.6878
Å
Cell c
7.6878
Å
α angle
68.56
°
β angle
68.56
°
γ angle
68.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sc3Sn4)2
Na
1.00 · 6.7%
Sc
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.4173
eV/atom
Corrected total energy
-77.5911
eV
Raw total energy
-77.5911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Sc6Sn5 ScSn2 NaSn

Computed at

2024-10-06 20:19:51.812165

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: agm072936552).

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 agm072936552
data_agm072936552
_cell_length_a     7.68781
_cell_length_b     7.68781
_cell_length_c     7.68781
_cell_angle_alpha  68.56260
_cell_angle_beta   68.56260
_cell_angle_gamma  68.56260
_cell_volume       379.31044
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.14135 0.66889 0.39967 1.00000
  Sc2 Sc 0.39967 0.14135 0.66889 1.00000
  Sc3 Sc 0.66889 0.39967 0.14135 1.00000
  Sc4 Sc 0.85865 0.33111 0.60033 1.00000
  Sc5 Sc 0.60033 0.85865 0.33111 1.00000
  Sc6 Sc 0.33111 0.60033 0.85865 1.00000
  Sn1 Sn 0.29810 0.29810 0.29810 1.00000
  Sn2 Sn 0.70190 0.70190 0.70190 1.00000
  Sn3 Sn 0.82419 0.05533 0.43039 1.00000
  Sn4 Sn 0.43039 0.82419 0.05533 1.00000
  Sn5 Sn 0.05533 0.43039 0.82419 1.00000
  Sn6 Sn 0.17581 0.94467 0.56961 1.00000
  Sn7 Sn 0.56961 0.17581 0.94467 1.00000
  Sn8 Sn 0.94467 0.56961 0.17581 1.00000
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