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Na3SmI6

Alexandria ALEX

Alex-ID: agm060171103 · Space group: R3 (#146)

Basic Information

Formula
Na3SmI6
Alex-ID
agm060171103
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
409.79
ų
Cell a
8.6537
Å
Cell b
8.6537
Å
Cell c
8.6537
Å
α angle
55.45
°
β angle
55.45
°
γ angle
55.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3SmI6
Na
3.00 · 30.0%
Sm
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.3070
eV/atom
Corrected total energy
-31.0516
eV
Raw total energy
-31.0516
eV

Electronic Structure

Indirect band gap
3.2967
eV
Direct band gap
3.3840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_305_spg12

Decomposition

SmI3 NaI

Computed at

2025-03-01 08:09:48

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: agm060171103).

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 agm060171103
data_agm060171103
_cell_length_a     8.65370
_cell_length_b     8.65370
_cell_length_c     8.65370
_cell_angle_alpha  55.44705
_cell_angle_beta   55.44705
_cell_angle_gamma  55.44705
_cell_volume       409.78546
_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 0.18087 0.18087 0.18087 1.00000
  Na2 Na 0.48434 0.48434 0.48434 1.00000
  Na3 Na 0.99006 0.99006 0.99006 1.00000
  Sm1 Sm 0.67387 0.67387 0.67387 1.00000
  I1 I 0.41483 0.06073 0.77569 1.00000
  I2 I 0.77569 0.41483 0.06073 1.00000
  I3 I 0.06073 0.77569 0.41483 1.00000
  I4 I 0.58543 0.89168 0.28134 1.00000
  I5 I 0.28134 0.58543 0.89168 1.00000
  I6 I 0.89168 0.28134 0.58543 1.00000
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