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Na4ClO12

Alexandria ALEX

Alex-ID: agm006019902 · Space group: Im-3 (#204)

Basic Information

Formula
Na4ClO12
Alex-ID
agm006019902
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
236.67
ų
Cell a
6.7492
Å
Cell b
6.7492
Å
Cell c
6.7493
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4ClO12
Na
4.00 · 23.5%
Cl
1.00 · 5.9%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.1458
eV/atom
Corrected total energy
-85.5064
eV
Raw total energy
-77.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3026
Total magnetisation
2.8265
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

NaCl NaO4

Computed at

2023-08-07 16:36:08.266873

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: agm006019902).

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 agm006019902
data_agm006019902
_cell_length_a     6.74923
_cell_length_b     6.74924
_cell_length_c     6.74925
_cell_angle_alpha  109.47133
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47118
_cell_volume       236.66943
_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 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.71413 0.13182 0.58231 1.00000
  O2 O 0.86818 0.41769 0.28587 1.00000
  O3 O 0.41769 0.54950 0.13182 1.00000
  O4 O 0.13182 0.41769 0.54950 1.00000
  O5 O 0.58231 0.45050 0.86818 1.00000
  O6 O 0.13182 0.58231 0.71413 1.00000
  O7 O 0.58231 0.71413 0.13182 1.00000
  O8 O 0.41769 0.28587 0.86818 1.00000
  O9 O 0.86818 0.58231 0.45050 1.00000
  O10 O 0.54950 0.13182 0.41769 1.00000
  O11 O 0.45050 0.86818 0.58231 1.00000
  O12 O 0.28587 0.86818 0.41769 1.00000
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