material

K2CO3

ID:

mp-10662

DOI:

10.17188/1187270


Tags: High pressure experimental phase Potassium carbonate - HT

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
FM
Formation Energy / Atom
-2.124 eV

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

Energy Above Hull / Atom
0.007 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
2.21 g/cm3

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

Decomposes To
K2CO3
Band Gap
3.283 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
BaTiO3 (mp-5986) <0 0 1> <1 1 0> -0.094 143.3
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.026 206.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.001 231.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.002 289.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.003 260.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 29.0
BN (mp-984) <1 0 0> <1 1 1> 0.003 77.3
GaP (mp-2490) <1 0 0> <1 0 1> 0.003 151.5
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.004 309.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 86.9
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.005 154.6
GaN (mp-804) <0 0 1> <0 0 1> 0.006 115.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.008 115.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.009 231.8
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.009 151.5
BN (mp-984) <0 0 1> <0 0 1> 0.010 86.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.010 202.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 202.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.012 50.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.013 214.9
AlN (mp-661) <0 0 1> <0 0 1> 0.015 260.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 29.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 29.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.016 289.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.016 206.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.017 206.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.019 214.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.020 286.6
ZnO (mp-2133) <1 1 1> <1 0 1> 0.020 252.5
AlN (mp-661) <1 1 0> <1 1 0> 0.021 214.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.021 286.6
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.021 303.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.023 202.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.023 214.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 71.6
InAs (mp-20305) <1 0 0> <1 0 1> 0.024 151.5
Si (mp-149) <1 0 0> <1 0 1> 0.025 151.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.026 231.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.026 86.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.027 151.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.027 165.5
Ge (mp-32) <1 0 0> <1 0 1> 0.027 101.0
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.029 151.5
C (mp-66) <1 0 0> <0 0 1> 0.030 202.9
C (mp-66) <1 1 0> <1 1 0> 0.032 71.6
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.032 309.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.033 202.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.033 115.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.033 115.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 25 21 0 0 0
25 72 21 0 0 0
21 21 28 0 0 0
0 0 0 -6 0 0
0 0 0 0 -6 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
18.3 -3.3 -11.1 0 0 0
-3.3 18.3 -11.1 0 0 0
-11.1 -11.1 51.8 0 0 0
0 0 0 -156 0 0
0 0 0 0 -156 0
0 0 0 0 0 43.2
Shear Modulus GV
9 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
-43 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
-17 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
-5.78
Poisson's Ratio
0.84

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaNiBO3 (mp-775986) 0.6606 0.042 4
K3Y(BO3)2 (mp-555495) 0.7480 0.000 4
RbMgBO3 (mp-1020633) 0.6896 0.000 4
NaMgBO3 (mp-561536) 0.6138 0.006 4
NaMnBO3 (mp-776039) 0.5688 0.024 4
Ba3MnN3 (mp-9324) 0.6532 0.000 3
Ba3FeN3 (mp-8306) 0.6171 0.000 3
Sr3CrN3 (mp-12906) 0.6528 0.000 3
K2CO3 (mp-554072) 0.5679 0.002 3
Na2CO3 (mp-20495) 0.2300 0.015 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: C O K_sv
Final Energy/Atom
-6.1464 eV
Corrected Energy
-77.9704 eV
-77.9704 eV = -73.7566 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52535
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium carbonate - HT

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)