Na(SbCl3)3

Alexandria ALEX

Alex-ID: agm006009503 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Na(SbCl3)3

Alex-ID

agm006009503

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,017.20

Å³

Cell a

12.8973

Cell b

11.7965

Cell c

10.7753

α angle

54.40

β angle

53.24

γ angle

56.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na(SbCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1092

eV/atom

Formation energy

-1.3023

eV/atom

Corrected total energy

-83.8007

Raw total energy

-83.8007

Electronic Structure

Indirect band gap

0.9786

Direct band gap

0.9802

DOS at Fermi level

-0.1242

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C9_379_spg9

Decomposition

SbCl3 Sb NaCl

Computed at

2023-08-11 12:28:21.298342

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: agm006009503).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006009503
data_agm006009503
_cell_length_a     12.89729
_cell_length_b     11.79647
_cell_length_c     10.77531
_cell_angle_alpha  54.39542
_cell_angle_beta   53.23982
_cell_angle_gamma  56.86189
_cell_volume       1017.19965
_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 0.07135 0.50691 0.99359 1.00000
  Na2 Na 0.42815 0.00691 0.49359 1.00000
  Sb1 Sb 0.64232 0.56137 0.76698 1.00000
  Sb2 Sb 0.02933 0.06137 0.26698 1.00000
  Sb3 Sb 0.02229 0.90351 0.81564 1.00000
  Sb4 Sb 0.25855 0.40351 0.31564 1.00000
  Sb5 Sb 0.52380 0.13577 0.85851 1.00000
  Sb6 Sb 0.48192 0.63577 0.35851 1.00000
  Cl1 Cl 0.46218 0.25009 0.16439 1.00000
  Cl2 Cl 0.12333 0.75009 0.66439 1.00000
  Cl3 Cl 0.27810 0.24087 0.94756 1.00000
  Cl4 Cl 0.53346 0.74087 0.44756 1.00000
  Cl5 Cl 0.17695 0.07404 0.53290 1.00000
  Cl6 Cl 0.21611 0.57404 0.03290 1.00000
  Cl7 Cl 0.85793 0.75369 0.04540 1.00000
  Cl8 Cl 0.34298 0.25369 0.54540 1.00000
  Cl9 Cl 0.83286 0.98366 0.44339 1.00000
  Cl10 Cl 0.74009 0.48366 0.94339 1.00000
  Cl11 Cl 0.55747 0.81917 0.71699 1.00000
  Cl12 Cl 0.90638 0.31917 0.21699 1.00000
  Cl13 Cl 0.35253 0.58779 0.21207 1.00000
  Cl14 Cl 0.84760 0.08779 0.71208 1.00000
  Cl15 Cl 0.56177 0.37204 0.65903 1.00000
  Cl16 Cl 0.40717 0.87204 0.15903 1.00000
  Cl17 Cl 0.06165 0.06858 0.02137 1.00000
  Cl18 Cl 0.84840 0.56859 0.52138 1.00000

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