material

NaBrO3

ID:

mp-23339

DOI:

10.17188/1199439


Tags: Sodium bromate(V) Sodium bromate

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
NM
Formation Energy / Atom
-1.012 eV

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

Energy Above Hull / Atom
0.000 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
3.16 g/cm3

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

Decomposes To
Stable
Band Gap
4.514 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

Electronic Structure

Topological data for ICSD ID 1302 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 80.6
GaN (mp-804) <1 1 0> <1 1 0> 0.001 263.1
Au (mp-81) <1 1 0> <1 1 0> 0.001 197.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.002 161.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 263.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.004 131.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.006 279.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.008 241.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.009 80.6
C (mp-66) <1 1 0> <1 1 0> 0.009 197.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.009 279.1
Ag (mp-124) <1 1 0> <1 1 0> 0.009 197.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.010 241.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.011 325.6
CdS (mp-672) <1 1 0> <1 1 0> 0.020 197.3
C (mp-66) <1 0 0> <1 0 0> 0.021 232.6
Mg (mp-153) <1 1 0> <1 1 0> 0.023 263.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.024 279.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.026 186.0
Cu (mp-30) <1 0 0> <1 0 0> 0.026 232.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.033 263.1
CdS (mp-672) <0 0 1> <1 1 1> 0.034 241.7
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.035 161.1
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.036 263.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.037 263.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.038 186.0
BN (mp-984) <1 0 0> <1 0 0> 0.040 232.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.045 263.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.048 232.6
InP (mp-20351) <1 1 1> <1 1 1> 0.048 241.7
InP (mp-20351) <1 1 0> <1 1 0> 0.048 197.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.056 328.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.058 131.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.064 328.9
Si (mp-149) <1 1 1> <1 1 0> 0.075 263.1
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.078 263.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.081 131.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.084 328.9
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.084 161.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.085 232.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.090 325.6
ZnO (mp-2133) <1 0 1> <1 1 0> 0.096 197.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.118 93.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.118 263.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.119 232.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.121 131.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.124 139.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.124 186.0
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.128 161.1
Au (mp-81) <1 0 0> <1 0 0> 0.129 232.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 15 15 0 0 0
15 52 15 0 0 0
15 15 52 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
22.3 -5 -5 0 0 0
-5 22.3 -5 0 0 0
-5 -5 22.3 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Shear Modulus GV
16 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.00550 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00550 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00550
Piezoelectric Modulus ‖eijmax
0.00550 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.73 0.00 0.00
0.00 2.73 0.00
0.00 0.00 2.73
Dielectric Tensor εij (total)
6.32 0.00 0.00
0.00 6.32 0.00
0.00 0.00 6.32
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.73
Polycrystalline dielectric constant εpoly
(total)
6.32
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgClO3 (mp-775761) 0.3434 0.001 3
CdSeO3 (mp-9186) 0.4394 0.010 3
MnSO3 (mp-566093) 0.4282 0.040 3
NaClO3 (mp-23330) 0.3435 0.004 3
CdSO3 (mp-18634) 0.4248 0.074 3
V3Cr3(WO8)2 (mp-775969) 0.6715 0.098 4
LiV4CuO12 (mp-775536) 0.6793 0.083 4
Na2MoSeO6 (mp-567030) 0.6176 0.000 4
Mn3V2Cr3O16 (mp-773144) 0.6285 0.084 4
YMn(WO4)2 (mvc-703) 0.6536 0.026 4
BiO2 (mvc-4364) 0.7095 0.186 2
SbO2 (mvc-2949) 0.7428 0.272 2
BiO2 (mvc-5760) 0.6990 0.079 2
MoO2 (mp-715482) 0.7442 0.256 2
CoO2 (mp-1077196) 0.7402 0.164 2
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: Na_pv Br O
Final Energy/Atom
-4.1514 eV
Corrected Energy
-91.4549 eV
-91.4549 eV = -83.0274 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30208
  • 28831
  • 1302
  • 47174
Submitted by
User remarks:
  • Sodium bromate

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)