material

ZnCO3

ID:

mp-9812

DOI:

10.17188/1316308


Tags: Zinc carbonate Smithsonite

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
Unknown
Formation Energy / Atom
-1.835 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
4.24 g/cm3

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

Decomposes To
Stable
Band Gap
3.564 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 57.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 57.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.009 249.4
Ge (mp-32) <1 0 0> <0 0 1> 0.010 366.8
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.011 249.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.013 251.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 77.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.018 289.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.019 270.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.021 154.4
Ge (mp-32) <1 1 1> <0 0 1> 0.023 57.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.024 308.9
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.027 216.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.028 308.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.044 251.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.047 135.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.048 308.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.049 216.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.060 288.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.063 57.9
BN (mp-984) <0 0 1> <0 0 1> 0.066 135.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.074 249.4
BN (mp-984) <1 1 0> <1 0 1> 0.076 298.2
C (mp-66) <1 1 0> <0 0 1> 0.080 289.6
C (mp-48) <1 1 0> <1 0 1> 0.081 298.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.082 72.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.087 77.2
Mg (mp-153) <1 0 0> <0 0 1> 0.088 251.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.089 249.4
Al (mp-134) <1 1 1> <0 0 1> 0.090 251.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.093 366.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.097 57.9
Au (mp-81) <1 1 1> <0 0 1> 0.100 366.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.100 308.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.103 216.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.103 135.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.104 231.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.104 77.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.109 308.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.111 77.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.114 288.0
GaN (mp-804) <1 0 0> <0 0 1> 0.120 251.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.127 231.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.131 288.0
AlN (mp-661) <1 1 0> <1 1 0> 0.135 249.4
AlN (mp-661) <1 0 0> <1 0 0> 0.135 144.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.135 308.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.138 288.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.138 231.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.141 135.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 104 71 4 0 0
104 229 71 -4 -0 0
71 71 145 -0 -0 0
4 -4 -0 37 0 -0
0 -0 -0 0 37 4
0 0 0 -0 4 62
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.2 -1.8 -0.9 0 0
-2.2 5.9 -1.8 0.9 0 0
-1.8 -1.8 8.7 0 0 0
-0.9 0.9 0 27 0 0
0 0 0 0 27 -1.9
0 0 0 0 -1.9 16.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C O Zn
Final Energy/Atom
-6.4740 eV
Corrected Energy
-68.9538 eV
-68.9538 eV = -64.7400 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100679

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)