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Na3ScCl6

Alexandria ALEX

Alex-ID: agm005963839 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na3ScCl6
Alex-ID
agm005963839
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
528.31
ų
Cell a
8.0859
Å
Cell b
8.0859
Å
Cell c
8.0859
Å
α angle
91.19
°
β angle
91.19
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ScCl6
Na
6.00 · 30.0%
Sc
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.2955
eV/atom
Corrected total energy
-81.5343
eV
Raw total energy
-81.5343
eV

Electronic Structure

Indirect band gap
4.0576
eV
Direct band gap
4.0576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Na3ScCl6

Computed at

2023-09-17 23:28:27

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: agm005963839).

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 agm005963839
data_agm005963839
_cell_length_a     8.08587
_cell_length_b     8.08587
_cell_length_c     8.08587
_cell_angle_alpha  91.19479
_cell_angle_beta   91.19478
_cell_angle_gamma  91.19479
_cell_volume       528.31432
_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 0.42917 0.92115 0.74948 1.00000
  Na2 Na 0.92115 0.74948 0.42917 1.00000
  Na3 Na 0.25052 0.57083 0.07885 1.00000
  Na4 Na 0.74948 0.42917 0.92115 1.00000
  Na5 Na 0.07885 0.25052 0.57083 1.00000
  Na6 Na 0.57083 0.07885 0.25052 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.29330 0.93323 0.07819 1.00000
  Cl2 Cl 0.06677 0.92181 0.70670 1.00000
  Cl3 Cl 0.57861 0.79578 0.45009 1.00000
  Cl4 Cl 0.92181 0.70670 0.06677 1.00000
  Cl5 Cl 0.45009 0.57861 0.79578 1.00000
  Cl6 Cl 0.20422 0.54991 0.42139 1.00000
  Cl7 Cl 0.79578 0.45009 0.57861 1.00000
  Cl8 Cl 0.54991 0.42139 0.20422 1.00000
  Cl9 Cl 0.07819 0.29330 0.93323 1.00000
  Cl10 Cl 0.42139 0.20422 0.54991 1.00000
  Cl11 Cl 0.93323 0.07819 0.29330 1.00000
  Cl12 Cl 0.70670 0.06677 0.92181 1.00000
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