Navigation

HEAS Data Platform · Materials Science Database

Na(ClO4)2

Alexandria ALEX

Alex-ID: agm006006554 · Space group: C2/m (#12)

Basic Information

Formula
Na(ClO4)2
Alex-ID
agm006006554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.32
ų
Cell a
8.1934
Å
Cell b
5.9193
Å
Cell c
7.4011
Å
α angle
85.14
°
β angle
56.39
°
γ angle
46.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(ClO4)2
Na
1.00 · 9.1%
Cl
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.7112
eV/atom
Corrected total energy
-51.3158
eV
Raw total energy
-45.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.8631
Total magnetisation
1.1347
μB

Additional Information

Prototype ID

AB2C8_669_spg12

Decomposition

ClO2 ClO6 NaClO4

Computed at

2023-09-28 16:13:52

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: agm006006554).

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 agm006006554
data_agm006006554
_cell_length_a     8.19338
_cell_length_b     5.91929
_cell_length_c     7.40113
_cell_angle_alpha  85.14230
_cell_angle_beta   56.39095
_cell_angle_gamma  46.20426
_cell_volume       187.31918
_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
  Cl1 Cl 0.58505 0.16886 0.66105 1.00000
  Cl2 Cl 0.41495 0.83114 0.33895 1.00000
  O1 O 0.72461 0.60436 0.23662 1.00000
  O2 O 0.56560 0.39564 0.76338 1.00000
  O3 O 0.80245 0.00617 0.38893 1.00000
  O4 O 0.19755 0.99383 0.61107 1.00000
  O5 O 0.43440 0.60436 0.23662 1.00000
  O6 O 0.27539 0.39564 0.76338 1.00000
  O7 O 0.69742 0.88264 0.72253 1.00000
  O8 O 0.30258 0.11736 0.27747 1.00000
Get direct link