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Na2SmBr6

Alexandria ALEX

Alex-ID: agm003501034 · Space group: C2/m (#12)

Basic Information

Formula
Na2SmBr6
Alex-ID
agm003501034
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.75
ų
Cell a
4.4183
Å
Cell b
6.6579
Å
Cell c
11.8036
Å
α angle
86.87
°
β angle
79.21
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SmBr6
Na
2.00 · 22.2%
Sm
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-1.4315
eV/atom
Corrected total energy
-30.2828
eV
Raw total energy
-30.2828
eV

Electronic Structure

Indirect band gap
0.1554
eV
Direct band gap
0.5930
eV
DOS at Fermi level
0.7943
Total magnetisation
0.9947
μB

Additional Information

Prototype ID

AB2C6_1452_spg12

Decomposition

SmBr3 Br NaBr

Computed at

2022-02-28 16:16:20.204160

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: agm003501034).

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 agm003501034
data_agm003501034
_cell_length_a     4.41834
_cell_length_b     6.65790
_cell_length_c     11.80357
_cell_angle_alpha  86.86670
_cell_angle_beta   79.21284
_cell_angle_gamma  70.62122
_cell_volume       321.75381
_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 0.30190 0.55880 0.83741 1.00000
  Na2 Na 0.69810 0.44120 0.16259 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.62933 0.77652 0.96482 1.00000
  Br2 Br 0.37067 0.22348 0.03518 1.00000
  Br3 Br 0.02510 0.67403 0.27576 1.00000
  Br4 Br 0.32630 0.77056 0.57685 1.00000
  Br5 Br 0.97490 0.32597 0.72424 1.00000
  Br6 Br 0.67370 0.22944 0.42315 1.00000
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