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Na4Cl3O2

Alexandria ALEX

Alex-ID: agm005648707 · Space group: C2/c (#15)

Basic Information

Formula
Na4Cl3O2
Alex-ID
agm005648707
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.13
ų
Cell a
7.5074
Å
Cell b
7.6245
Å
Cell c
7.6989
Å
α angle
119.68
°
β angle
93.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Cl3O2
Na
8.00 · 44.4%
Cl
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.7632
eV/atom
Corrected total energy
-69.6463
eV
Raw total energy
-66.8371
eV

Electronic Structure

Indirect band gap
0.3658
eV
Direct band gap
0.3869
eV
DOS at Fermi level
1.8279
Total magnetisation
2.0024
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Na2ClO2 NaCl

Computed at

2023-06-27 20:15:46.157555

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: agm005648707).

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 agm005648707
data_agm005648707
_cell_length_a     7.50739
_cell_length_b     7.62448
_cell_length_c     7.69890
_cell_angle_alpha  119.68074
_cell_angle_beta   93.09245
_cell_angle_gamma  90.00000
_cell_volume       382.12698
_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 0.46924 0.71796 0.90538 1.00000
  Na2 Na 0.03076 0.81258 0.09462 1.00000
  Na3 Na 0.53076 0.28204 0.09462 1.00000
  Na4 Na 0.96924 0.18742 0.90538 1.00000
  Na5 Na 0.80799 0.65892 0.45297 1.00000
  Na6 Na 0.69201 0.20595 0.54703 1.00000
  Na7 Na 0.19201 0.34108 0.54703 1.00000
  Na8 Na 0.30799 0.79405 0.45297 1.00000
  Cl1 Cl 0.11285 0.75542 0.73467 1.00000
  Cl2 Cl 0.38715 0.02075 0.26533 1.00000
  Cl3 Cl 0.88715 0.24458 0.26533 1.00000
  Cl4 Cl 0.61285 0.97925 0.73467 1.00000
  Cl5 Cl 0.75000 0.53709 1.00000 1.00000
  Cl6 Cl 0.25000 0.46291 0.00000 1.00000
  O1 O 0.49225 0.52820 0.42939 1.00000
  O2 O 0.00775 0.09881 0.57061 1.00000
  O3 O 0.50775 0.47180 0.57061 1.00000
  O4 O 0.99225 0.90119 0.42939 1.00000
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