material

CoCO3

ID:

mp-24854

DOI:

10.17188/1200268


Tags: High pressure experimental phase Sphaerocobaltite Cobalt carbonate

Material Details

Final Magnetic Moment
5.992 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
-1.701 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
4.08 g/cm3

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

Decomposes To
Stable
Band Gap
2.392 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge (mp-32) <1 0 0> <0 0 1> 0.002 365.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 250.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.005 77.0
Ge (mp-32) <1 1 1> <0 0 1> 0.008 57.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 57.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.014 57.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.018 365.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.023 308.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.023 308.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.024 154.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.027 288.8
AlN (mp-661) <1 1 0> <1 1 0> 0.028 246.7
AlN (mp-661) <1 0 0> <1 0 0> 0.028 142.4
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.029 213.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.032 269.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.035 284.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.036 57.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.044 284.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.051 213.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.053 308.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.054 77.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.062 57.8
Au (mp-81) <1 1 1> <0 0 1> 0.065 365.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.068 77.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.068 308.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.072 250.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.073 77.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.074 134.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.077 134.8
Ni (mp-23) <1 0 0> <1 0 0> 0.088 284.9
C (mp-66) <1 1 0> <0 0 1> 0.090 288.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.090 246.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.094 246.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.098 134.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.098 308.0
BN (mp-984) <0 0 1> <0 0 1> 0.100 134.8
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.102 246.7
GaN (mp-804) <1 0 0> <1 0 1> 0.111 221.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.112 365.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.121 231.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.126 154.0
Al (mp-134) <1 1 1> <0 0 1> 0.130 250.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.130 308.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.135 231.0
Ag (mp-124) <1 1 1> <0 0 1> 0.135 365.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.137 308.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.143 308.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.145 246.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.145 142.4
Mg (mp-153) <1 1 1> <0 0 1> 0.147 365.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 96 69 13 0 0
96 236 69 -13 -0 0
69 69 145 -0 -0 0
13 -13 -0 46 0 -0
0 -0 -0 0 46 13
0 0 0 -0 13 70
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.9 -1.8 -2.1 0 0
-1.9 5.6 -1.8 2.1 0 0
-1.8 -1.8 8.6 0 0 0
-2.1 2.1 0 22.8 0 0
0 0 0 0 22.8 -4.2
0 0 0 0 -4.2 15.1
Shear Modulus GV
58 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgSn(BO3)2 (mp-11715) 0.1579 0.000 4
MnSn(BO3)2 (mp-25012) 0.1741 0.000 4
LiV(CO3)2 (mp-762019) 0.1883 0.000 4
LiFe(CO3)2 (mp-768029) 0.1932 0.000 4
LiMn(CO3)2 (mp-769558) 0.1639 0.013 4
ZnCO3 (mp-9812) 0.1085 0.000 3
MgCO3 (mp-5348) 0.1104 0.000 3
MnCO3 (mp-18814) 0.1109 0.000 3
NiCO3 (mp-19147) 0.1104 0.000 3
FeCO3 (mp-18969) 0.0256 0.074 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: C O Co
Final Energy/Atom
-7.1331 eV
Corrected Energy
-79.2926 eV
-79.2926 eV = -71.3308 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 5396
  • 61066
  • 52377
Submitted by
User remarks:
  • High pressure experimental phase
  • Sphaerocobaltite
  • Cobalt carbonate

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)