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NaClO4

Alexandria ALEX

Alex-ID: agm003733673 · Space group: C2/c (#15)

Basic Information

Formula
NaClO4
Alex-ID
agm003733673
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
139.50
ų
Cell a
5.2421
Å
Cell b
5.0918
Å
Cell c
6.5975
Å
α angle
112.70
°
β angle
118.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaClO4
Na
2.00 · 16.7%
Cl
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.7071
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-49.5829
eV
Raw total energy
-43.9646
eV

Electronic Structure

Indirect band gap
0.4547
eV
Direct band gap
0.6331
eV
DOS at Fermi level
-0.1259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

NaClO4

Computed at

2022-04-18 19:35:39.584829

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: agm003733673).

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 agm003733673
data_agm003733673
_cell_length_a     5.24213
_cell_length_b     5.09184
_cell_length_c     6.59752
_cell_angle_alpha  112.69904
_cell_angle_beta   118.21799
_cell_angle_gamma  90.00000
_cell_volume       139.50115
_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 0.75000 0.77030 1.00000 1.00000
  Na2 Na 0.25000 0.22970 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
  O1 O 0.77538 0.49515 0.23891 1.00000
  O2 O 0.63240 0.10128 0.35523 1.00000
  O3 O 0.27538 0.74376 0.23891 1.00000
  O4 O 0.13240 0.25395 0.35523 1.00000
  O5 O 0.36760 0.89872 0.64477 1.00000
  O6 O 0.22462 0.50485 0.76109 1.00000
  O7 O 0.86760 0.74605 0.64477 1.00000
  O8 O 0.72462 0.25624 0.76109 1.00000
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