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NaSr6Cl12

Alexandria ALEX

Alex-ID: agm006126002 · Space group: R-3 (#148)

Basic Information

Formula
NaSr6Cl12
Alex-ID
agm006126002
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
599.96
ų
Cell a
8.5781
Å
Cell b
8.5781
Å
Cell c
8.5781
Å
α angle
99.79
°
β angle
99.79
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr6Cl12
Na
1.00 · 5.3%
Sr
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-2.6617
eV/atom
Corrected total energy
-77.0742
eV
Raw total energy
-77.0742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.1290
Total magnetisation
0.2873
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Na SrCl2

Computed at

2023-08-26 01:01:57.136707

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: agm006126002).

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 agm006126002
data_agm006126002
_cell_length_a     8.57813
_cell_length_b     8.57813
_cell_length_c     8.57813
_cell_angle_alpha  99.79076
_cell_angle_beta   99.79077
_cell_angle_gamma  99.79077
_cell_volume       599.95847
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.13546 0.28774 0.60000 1.00000
  Sr2 Sr 0.71226 0.40000 0.86454 1.00000
  Sr3 Sr 0.40000 0.86454 0.71226 1.00000
  Sr4 Sr 0.86454 0.71226 0.40000 1.00000
  Sr5 Sr 0.28774 0.60000 0.13546 1.00000
  Sr6 Sr 0.60000 0.13546 0.28774 1.00000
  Cl1 Cl 0.44298 0.17701 0.58880 1.00000
  Cl2 Cl 0.17701 0.58880 0.44298 1.00000
  Cl3 Cl 0.58880 0.44298 0.17701 1.00000
  Cl4 Cl 0.55702 0.82299 0.41120 1.00000
  Cl5 Cl 0.82299 0.41120 0.55702 1.00000
  Cl6 Cl 0.41120 0.55702 0.82299 1.00000
  Cl7 Cl 0.07445 0.94281 0.68003 1.00000
  Cl8 Cl 0.31997 0.92555 0.05719 1.00000
  Cl9 Cl 0.05719 0.31997 0.92555 1.00000
  Cl10 Cl 0.92555 0.05719 0.31997 1.00000
  Cl11 Cl 0.68003 0.07445 0.94281 1.00000
  Cl12 Cl 0.94281 0.68003 0.07445 1.00000
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