material

NaClO3

ID:

mp-23330

DOI:

10.17188/1199432


Tags: Sodium chlorate(V) High pressure experimental phase Sodium chlorate(V) - I Sodium chlorate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.215 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.36 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
NaClO4 + NaCl
Band Gap
5.618 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 232.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 126.6
Si (mp-149) <1 1 0> <1 1 0> 0.001 126.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.003 223.8
BN (mp-984) <0 0 1> <1 1 1> 0.003 310.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.004 189.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.006 189.9
Cu (mp-30) <1 0 0> <1 0 0> 0.006 223.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.006 179.0
Ni (mp-23) <1 1 0> <1 1 0> 0.009 189.9
InP (mp-20351) <1 0 0> <1 0 0> 0.011 179.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.012 310.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.012 77.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.014 232.5
Ni (mp-23) <1 0 0> <1 0 0> 0.014 223.8
Ge (mp-32) <1 1 1> <1 1 1> 0.015 232.5
Ge (mp-32) <1 1 0> <1 1 0> 0.015 189.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.020 253.1
WS2 (mp-224) <1 1 1> <1 1 0> 0.020 316.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 89.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.022 126.6
Mg (mp-153) <0 0 1> <1 1 0> 0.027 316.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.028 316.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.029 316.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.029 316.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.029 232.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.030 189.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.030 310.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.031 223.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.033 44.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.035 313.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.036 126.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.037 223.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.037 77.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.038 63.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.040 44.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.041 232.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.041 189.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.041 189.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.041 189.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.043 77.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.044 223.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.044 63.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.045 77.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.046 44.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.046 253.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.048 316.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.052 313.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.053 126.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.055 189.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 14 14 0 0 0
14 47 14 0 0 0
14 14 47 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
24.5 -5.5 -5.5 0 0 0
-5.5 24.5 -5.5 0 0 0
-5.5 -5.5 24.5 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Shear Modulus GV
14 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3Cr3(SbO8)2 (mp-780598) 0.6643 0.064 4
Mn3Cr3(TeO8)2 (mp-772458) 0.6618 0.063 4
Mn2Nb2ZnO9 (mvc-11109) 0.6589 0.128 4
Cr3Fe3(TeO8)2 (mp-763448) 0.6688 0.098 4
V3Cr3(TeO8)2 (mp-763835) 0.6693 0.093 4
BiO2 (mvc-15392) 0.5531 0.094 2
WO2 (mvc-2118) 0.6302 0.111 2
MoO2 (mvc-13677) 0.6290 0.091 2
Mn3N2 (mp-1001117) 0.6882 0.191 2
NdO2 (mp-754317) 0.6915 0.294 2
CdSO3 (mp-18634) 0.4562 0.076 3
AgClO3 (mp-775761) 0.2153 0.002 3
NaBrO3 (mp-23339) 0.4405 0.000 3
MnSeO3 (mp-25034) 0.4636 0.000 3
CaSeO3 (mp-754140) 0.3972 0.012 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Cl
Final Energy/Atom
-4.2678 eV
Corrected Energy
-93.7829 eV
-93.7829 eV = -85.3554 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31168
  • 1301
  • 80337
  • 80341
  • 26684
  • 80338
  • 22395
  • 31121
  • 80339
  • 1117
  • 31167
  • 80340
  • 16714
  • 28830
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium chlorate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)