material

K4CO6

ID:

mp-675766

DOI:

10.17188/1282834

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Material Details

Final Magnetic Moment
2.000 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
-1.331 eV

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

Energy Above Hull / Atom
0.334 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
2.03 g/cm3

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

Decomposes To
KO2 + K2O2 + K2CO3
Band Gap
0.118 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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-7631) <1 0 1> <0 1 0> 0.002 237.9
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.004 200.7
BN (mp-984) <1 0 0> <1 1 0> 0.006 135.4
C (mp-48) <1 0 1> <1 -1 -1> 0.006 219.9
AlN (mp-661) <1 1 0> <1 -1 0> 0.006 189.5
LiF (mp-1138) <1 1 0> <1 -1 -1> 0.007 164.9
C (mp-48) <1 1 0> <1 0 -1> 0.010 100.3
AlN (mp-661) <1 0 1> <1 -1 0> 0.010 142.1
Ge (mp-32) <1 1 0> <1 -1 -1> 0.011 329.9
TbScO3 (mp-31119) <0 0 1> <1 -1 -1> 0.012 219.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.013 292.8
DyScO3 (mp-31120) <0 0 1> <1 -1 -1> 0.013 219.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.013 257.4
Ni (mp-23) <1 1 0> <1 -1 0> 0.015 189.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.015 263.5
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.017 268.2
InSb (mp-20012) <1 1 0> <1 0 -1> 0.018 250.9
MgF2 (mp-1249) <0 0 1> <1 -1 0> 0.019 284.2
CdTe (mp-406) <1 1 0> <1 0 -1> 0.021 250.9
GaAs (mp-2534) <1 1 0> <1 -1 -1> 0.021 329.9
ZrO2 (mp-2858) <0 0 1> <0 1 -1> 0.021 193.0
Bi2Te3 (mp-34202) <0 0 1> <1 -1 -1> 0.021 274.9
Fe2O3 (mp-24972) <0 0 1> <1 -1 -1> 0.021 274.9
WS2 (mp-224) <1 0 1> <1 -1 -1> 0.022 274.9
TePb (mp-19717) <1 1 1> <1 0 0> 0.022 300.3
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.024 270.7
WS2 (mp-224) <1 0 0> <0 1 0> 0.025 317.2
BaF2 (mp-1029) <1 1 1> <1 -1 -1> 0.026 274.9
SiC (mp-11714) <1 1 1> <0 1 0> 0.027 277.6
MoSe2 (mp-1634) <0 0 1> <1 -1 -1> 0.028 219.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.028 203.1
WSe2 (mp-1821) <0 0 1> <1 -1 -1> 0.028 219.9
Ga2O3 (mp-886) <1 1 1> <1 -1 1> 0.028 169.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.028 203.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.028 203.1
LiGaO2 (mp-5854) <1 1 0> <1 -1 1> 0.029 338.3
ZrO2 (mp-2858) <0 1 0> <0 1 -1> 0.029 193.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.029 117.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.030 270.7
ZnSe (mp-1190) <1 1 0> <1 -1 -1> 0.030 329.9
BN (mp-984) <0 0 1> <0 0 1> 0.031 146.4
CdS (mp-672) <1 0 0> <0 1 0> 0.032 317.2
Fe3O4 (mp-19306) <1 0 0> <1 -1 -1> 0.035 219.9
YVO4 (mp-19133) <1 1 1> <1 -1 -1> 0.035 164.9
Au (mp-81) <1 0 0> <0 1 0> 0.036 158.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.037 292.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.037 214.5
LiAlO2 (mp-3427) <0 0 1> <0 1 -1> 0.038 193.0
MgF2 (mp-1249) <1 0 0> <0 1 -1> 0.039 144.8
BN (mp-984) <1 1 1> <1 0 1> 0.039 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 15 14 -2 -4 1
15 36 18 -4 -3 6
14 18 43 -0 -5 2
-2 -4 -0 6 1 -1
-4 -3 -5 1 10 -3
1 6 2 -1 -3 11
Compliance Tensor Sij (10-12Pa-1)
53.5 -16.2 -10.3 10.4 13.3 10.6
-16.2 44.6 -12.9 19.1 -8.9 -19.8
-10.3 -12.9 33.2 -12.2 10.2 3
10.4 19.1 -12.2 199.6 -14.7 7.8
13.3 -8.9 10.2 -14.7 115.8 34.5
10.6 -19.8 3 7.8 34.5 111.9
Shear Modulus GV
9 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
1.27
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3MnN3 (mp-9324) 0.6069 0.000 3
RbNO3 (mp-614951) 0.6121 0.025 3
Ba3CrN3 (mp-12905) 0.5793 0.000 3
Sr3BN3 (mp-1029665) 0.5355 0.000 3
Na3BO3 (mp-30975) 0.4860 0.000 3
Li5Mn(CO3)4 (mp-765023) 0.6659 0.047 4
NaAg(CO2)2 (mp-985593) 0.5716 0.132 4
NaAg(CO2)2 (mp-985610) 0.6553 0.132 4
LiFeBO3 (mp-769690) 0.5879 0.089 4
Ba4GaN3O (mp-1019516) 0.6093 0.064 4
LiCuHCO4 (mp-769201) 0.5771 0.094 5
TlCuHCO4 (mp-733590) 0.7329 0.035 5
NaSbCO2F3 (mp-554239) 0.7220 0.031 5
Na2Sn2C3(O2F)3 (mp-560327) 0.6584 0.053 5
NiH4C2(S2N)2 (mp-600159) 0.7244 0.078 5
CuH4C2NCl3O (mp-698396) 0.7130 0.549 6
CdH4CN2Cl2O (mp-697033) 0.6252 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: K_sv C O
Final Energy/Atom
-5.1846 eV
Corrected Energy
-57.9062 eV
-57.9062 eV = -57.0303 eV (uncorrected energy) - 0.8759 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)