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NaSmCl4

Alexandria ALEX

Alex-ID: agm003736719 · Space group: C2/m (#12)

Basic Information

Formula
NaSmCl4
Alex-ID
agm003736719
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.99
ų
Cell a
5.3695
Å
Cell b
9.2569
Å
Cell c
9.4028
Å
α angle
107.75
°
β angle
90.00
°
γ angle
106.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSmCl4
Na
2.00 · 16.7%
Sm
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-2.4514
eV/atom
Corrected total energy
-51.5332
eV
Raw total energy
-51.5332
eV

Electronic Structure

Indirect band gap
4.5012
eV
Direct band gap
4.5547
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1441_spg12

Decomposition

Na3SmCl6 SmCl3

Computed at

2022-04-18 18:36:20.060549

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: agm003736719).

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 agm003736719
data_agm003736719
_cell_length_a     5.36953
_cell_length_b     9.25686
_cell_length_c     9.40281
_cell_angle_alpha  107.74517
_cell_angle_beta   90.00000
_cell_angle_gamma  106.85974
_cell_volume       423.98872
_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 0.09647 0.19295 0.70012 1.00000
  Na2 Na 0.90353 0.80705 0.29988 1.00000
  Sm1 Sm 0.19301 0.38602 0.28913 1.00000
  Sm2 Sm 0.80699 0.61398 0.71087 1.00000
  Cl1 Cl 0.06939 0.13878 0.38887 1.00000
  Cl2 Cl 0.11867 0.23735 0.00884 1.00000
  Cl3 Cl 0.72040 0.44079 0.36799 1.00000
  Cl4 Cl 0.65864 0.31727 0.72193 1.00000
  Cl5 Cl 0.34136 0.68273 0.27807 1.00000
  Cl6 Cl 0.27960 0.55921 0.63201 1.00000
  Cl7 Cl 0.88133 0.76265 0.99116 1.00000
  Cl8 Cl 0.93061 0.86122 0.61113 1.00000
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