material

KBrO3

ID:

mp-22958

DOI:

10.17188/1199113


Tags: Potassium bromate Potassium bromate(V)

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
-1.058 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
3.01 g/cm3

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

Decomposes To
Stable
Band Gap
4.076 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 47173 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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 223.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 223.2
GaN (mp-804) <0 0 1> <0 0 1> 0.002 223.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 223.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 223.2
Al (mp-134) <1 0 0> <1 0 1> 0.003 246.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.004 286.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.005 223.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.006 263.1
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.007 263.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.007 263.1
Ni (mp-23) <1 1 0> <1 0 0> 0.007 52.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 286.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.010 246.1
BN (mp-984) <1 0 1> <0 0 1> 0.010 223.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.016 127.5
Al (mp-134) <1 1 0> <1 0 0> 0.017 210.5
MgO (mp-1265) <1 0 0> <1 0 1> 0.017 307.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.018 210.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.018 157.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.019 223.2
Mg (mp-153) <1 1 0> <0 0 1> 0.019 286.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.019 95.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.020 255.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.020 210.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.020 157.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 223.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.021 95.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.021 223.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.022 255.0
CdSe (mp-2691) <1 1 1> <1 0 0> 0.024 263.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.027 210.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.028 210.5
CdS (mp-672) <0 0 1> <0 0 1> 0.030 286.9
GaSb (mp-1156) <1 1 1> <1 0 0> 0.030 263.1
LiF (mp-1138) <1 0 0> <1 0 1> 0.032 246.1
Ni (mp-23) <1 0 0> <0 0 1> 0.032 255.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.033 31.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.035 263.1
BN (mp-984) <0 0 1> <1 0 0> 0.036 263.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.036 263.1
Mg (mp-153) <0 0 1> <0 0 1> 0.037 223.2
PbSe (mp-2201) <1 1 1> <1 0 0> 0.039 263.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.040 223.2
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.040 105.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.042 95.6
Mg (mp-153) <1 0 0> <1 0 1> 0.045 246.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.046 223.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.048 286.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.048 184.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 12 9 -1 0 0
12 35 9 1 0 0
9 9 17 0 0 0
-1 1 0 10 0 0
0 0 0 0 10 -1
0 0 0 0 -1 12
Compliance Tensor Sij (10-12Pa-1)
34.6 -8.6 -13.1 4.7 0 0
-8.6 34.6 -13.1 -4.7 0 0
-13.1 -13.1 70.8 0 0 0
4.7 -4.7 0 96.8 0 0
0 0 0 0 96.8 9.5
0 0 0 0 9.5 86.5
Shear Modulus GV
10 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.43284 0.17138
0.17138 -0.17138 0.00000 -0.43285 0.00000 0.00000
-0.21498 -0.21498 -0.68370 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.74825 C/m2
Crystallographic Direction vmax
-0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.89 0.00 -0.00
0.00 2.89 -0.00
-0.00 -0.00 2.43
Dielectric Tensor εij (total)
7.62 0.00 -0.00
0.00 7.62 -0.00
-0.00 -0.00 5.44
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.74
Polycrystalline dielectric constant εpoly
(total)
6.90
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbBrO3 (mp-28872) 0.3184 0.000 3
KClO3 (mp-550506) 0.4020 0.031 3
TlClO3 (mp-29738) 0.3769 0.021 3
RbClO3 (mp-23011) 0.3963 0.034 3
TlBrO3 (mp-29798) 0.0854 0.007 3
KNOF2 (mp-647102) 0.7168 0.000 4
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: K_sv Br O
Final Energy/Atom
-4.1549 eV
Corrected Energy
-22.8812 eV
-22.8812 eV = -20.7743 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 47173
  • 33663
  • 74767
Submitted by
User remarks:
  • Potassium 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)