material

K2CO3

ID:

mp-3963

DOI:

10.17188/1207681


Tags: High pressure experimental phase Potassium carbonate - gamma Potassium carbonate

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
-2.131 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
2.29 g/cm3

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

Decomposes To
Stable
Band Gap
3.639 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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-11714) <1 1 0> <0 1 0> 0.001 162.5
C (mp-48) <0 0 1> <1 0 -1> 0.001 84.6
Al (mp-134) <1 1 1> <0 0 1> 0.004 56.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.005 282.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 113.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.007 282.9
C (mp-66) <1 0 0> <0 1 0> 0.010 203.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.010 56.6
BN (mp-984) <1 0 1> <1 1 -1> 0.010 281.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.011 339.4
Ni (mp-23) <1 1 1> <1 0 -1> 0.011 84.6
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.012 139.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 56.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.016 284.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.016 284.4
Ag (mp-124) <1 1 0> <0 1 0> 0.017 121.9
Mg (mp-153) <0 0 1> <0 0 1> 0.017 113.1
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.018 284.4
GaN (mp-804) <1 0 1> <0 1 0> 0.018 284.4
GaN (mp-804) <1 0 0> <0 1 0> 0.021 203.2
SiC (mp-8062) <1 0 0> <1 0 1> 0.021 95.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.022 208.3
SiC (mp-7631) <1 0 0> <0 1 0> 0.025 325.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.025 226.3
ZrO2 (mp-2858) <0 1 0> <1 1 -1> 0.025 281.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.026 141.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.027 211.6
Ge (mp-32) <1 1 0> <1 0 0> 0.027 141.1
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.027 278.6
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.028 141.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.029 211.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 -1> 0.031 253.8
Au (mp-81) <1 1 0> <0 1 0> 0.031 121.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.032 282.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.035 70.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.037 113.1
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.037 209.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.037 282.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.037 113.1
PbS (mp-21276) <1 1 1> <1 0 -1> 0.037 253.8
Ni (mp-23) <1 1 0> <1 0 0> 0.038 70.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.040 211.6
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.043 203.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.043 339.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.044 244.2
CdS (mp-672) <0 0 1> <1 0 0> 0.045 211.6
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.048 209.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.049 226.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.049 56.6
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.049 203.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 22 20 0 7 0
22 53 23 0 1 0
20 23 68 0 11 0
0 0 0 22 0 4
7 1 11 0 9 0
0 0 0 4 0 7
Compliance Tensor Sij (10-12Pa-1)
75.4 -28.9 -4.4 0 -47.1 0
-28.9 33.7 -7.4 0 26.2 0
-4.4 -7.4 22.2 0 -22.3 0
0 0 0 53.3 0 -33.7
-47.1 26.2 -22.3 0 167.7 0
0 0 0 -33.7 0 166.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
3.57
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbBeH3 (mp-975031) 0.4309 0.003 3
Rb2CO3 (mp-4138) 0.2247 0.000 3
BaCO3 (mp-675324) 0.4254 0.067 3
K2CO3 (mp-554072) 0.4492 0.002 3
RbNO3 (mp-38220) 0.5033 0.010 3
Ag3SNO3 (mp-556747) 0.5984 0.328 4
NaMnBO3 (mp-776039) 0.5237 0.024 4
BaNaBO3 (mp-6660) 0.5333 0.000 4
NaSrBO3 (mp-556695) 0.4796 0.000 4
BaCa(CO3)2 (mp-644852) 0.4160 0.032 4
LiVCO3F2 (mp-767837) 0.6727 0.070 5
NaSbCO2F3 (mp-554239) 0.6047 0.031 5
Na3MoH6(CO2)6 (mp-579529) 0.6294 0.106 5
NaSbCO2F3 (mp-554716) 0.5937 0.031 5
NaCdH3(CO2)3 (mp-557366) 0.4828 0.106 5
FeH16C4S4(N4Cl)2 (mp-723036) 0.6573 0.075 6
CdH16C4S4(N4Cl)2 (mp-699261) 0.6874 0.033 6
CdH4CN2Cl2O (mp-697033) 0.6451 0.000 6
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
-6.1533 eV
Corrected Energy
-156.1077 eV
-156.1077 eV = -147.6803 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10191
  • 66943
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium carbonate - gamma

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)