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Na3ScI6

Alexandria ALEX

Alex-ID: agm005963828 · Space group: R-3 (#148)

Basic Information

Formula
Na3ScI6
Alex-ID
agm005963828
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
384.85
ų
Cell a
8.3217
Å
Cell b
8.3196
Å
Cell c
8.3225
Å
α angle
122.41
°
β angle
122.39
°
γ angle
57.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ScI6
Na
3.00 · 30.0%
Sc
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-1.2218
eV/atom
Corrected total energy
-31.8074
eV
Raw total energy
-31.8074
eV

Electronic Structure

Indirect band gap
2.3298
eV
Direct band gap
2.3298
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

ScI3 NaI

Computed at

2023-09-18 03:58:06

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: agm005963828).

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 agm005963828
data_agm005963828
_cell_length_a     8.32167
_cell_length_b     8.31961
_cell_length_c     8.32251
_cell_angle_alpha  122.41489
_cell_angle_beta   122.38979
_cell_angle_gamma  57.57150
_cell_volume       384.84698
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.80926 0.80903 0.19175 1.00000
  Na3 Na 0.19073 0.19099 0.80825 1.00000
  Sc1 Sc 0.99999 0.00000 1.00000 1.00000
  I1 I 0.89956 0.22638 0.36789 1.00000
  I2 I 0.77364 0.36817 0.89985 1.00000
  I3 I 0.63223 0.89983 0.77406 1.00000
  I4 I 0.22634 0.63184 0.10015 1.00000
  I5 I 0.36777 0.10017 0.22592 1.00000
  I6 I 0.10043 0.77362 0.63211 1.00000
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