Navigation

HEAS Data Platform · Materials Science Database

Na2SmCl6

Alexandria ALEX

Alex-ID: agm003501583 · Space group: C2/m (#12)

Basic Information

Formula
Na2SmCl6
Alex-ID
agm003501583
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.80
ų
Cell a
4.2601
Å
Cell b
6.0903
Å
Cell c
11.3435
Å
α angle
85.59
°
β angle
79.18
°
γ angle
69.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SmCl6
Na
2.00 · 22.2%
Sm
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-2.1025
eV/atom
Corrected total energy
-33.8073
eV
Raw total energy
-33.8073
eV

Electronic Structure

Indirect band gap
0.4635
eV
Direct band gap
0.8679
eV
DOS at Fermi level
-0.0861
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

AB2C6_1452_spg12

Decomposition

NaCl5 Na3SmCl6 SmCl3

Computed at

2022-02-28 16:55:08.437303

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: agm003501583).

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 agm003501583
data_agm003501583
_cell_length_a     4.26007
_cell_length_b     6.09034
_cell_length_c     11.34352
_cell_angle_alpha  85.59080
_cell_angle_beta   79.17700
_cell_angle_gamma  69.52859
_cell_volume       270.79978
_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 0.29937 0.56152 0.83975 1.00000
  Na2 Na 0.70063 0.43848 0.16025 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.62821 0.77971 0.96386 1.00000
  Cl2 Cl 0.37179 0.22029 0.03614 1.00000
  Cl3 Cl 0.03209 0.66196 0.27386 1.00000
  Cl4 Cl 0.32749 0.77295 0.57207 1.00000
  Cl5 Cl 0.96791 0.33804 0.72614 1.00000
  Cl6 Cl 0.67251 0.22705 0.42793 1.00000
Get direct link