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NaClO3

Alexandria ALEX

Alex-ID: agm002228652 · Space group: P2_1 (#4)

Basic Information

Formula
NaClO3
Alex-ID
agm002228652
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
148.74
ų
Cell a
5.4625
Å
Cell b
6.8775
Å
Cell c
4.2819
Å
α angle
112.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaClO3
Na
2.00 · 20.0%
O
6.00 · 60.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.1831
eV/atom
Corrected total energy
-46.7255
eV
Raw total energy
-42.5118
eV

Electronic Structure

Indirect band gap
5.2508
eV
Direct band gap
5.2961
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_17_spg63

Decomposition

NaClO4 NaCl

Computed at

2023-03-26 12:41:13.739958

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: agm002228652).

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 agm002228652
data_agm002228652
_cell_length_a     5.46250
_cell_length_b     6.87748
_cell_length_c     4.28194
_cell_angle_alpha  112.39137
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.73618
_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 0.77475 0.31070 0.14513 1.00000
  Na2 Na 0.27475 0.68930 0.85487 1.00000
  O1 O 0.06924 0.30499 0.59499 1.00000
  O2 O 0.84914 0.92600 0.82565 1.00000
  O3 O 0.56924 0.69501 0.40501 1.00000
  O4 O 0.00570 0.66442 0.31079 1.00000
  O5 O 0.34914 0.07400 0.17435 1.00000
  O6 O 0.50570 0.33558 0.68921 1.00000
  Cl1 Cl 0.30117 0.17731 0.54598 1.00000
  Cl2 Cl 0.80117 0.82269 0.45402 1.00000
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