Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.699 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.050 eVIn 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. |
Hermann MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 88.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 66.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 22.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.001 | 199.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.002 | 66.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.006 | 154.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.007 | 154.7 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.009 | 152.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.012 | 90.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.014 | 199.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.023 | 243.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.026 | 154.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.026 | 66.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.034 | 353.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.034 | 261.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.036 | 265.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.040 | 174.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.041 | 66.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.042 | 199.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.048 | 22.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.050 | 66.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.052 | 375.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.054 | 151.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.056 | 66.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.057 | 66.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.058 | 265.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.059 | 353.7 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.061 | 151.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.064 | 66.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.067 | 22.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.074 | 353.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.074 | 287.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.079 | 287.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.093 | 261.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.098 | 87.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.103 | 199.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.105 | 287.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.106 | 287.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.107 | 353.7 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.119 | 375.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.119 | 88.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.121 | 287.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.123 | 309.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.129 | 287.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.129 | 154.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.132 | 154.7 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.134 | 261.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.138 | 154.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.147 | 66.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.147 | 287.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
147 | 57 | 54 | 17 | 0 | 0 |
57 | 147 | 54 | -17 | 0 | 0 |
54 | 54 | 85 | 0 | 0 | 0 |
17 | -17 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 17 |
0 | 0 | 0 | 0 | 17 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.7 | -3.3 | -4.7 | -7.5 | 0 | 0 |
-3.3 | 10.7 | -4.7 | 7.5 | 0 | 0 |
-4.7 | -4.7 | 17.6 | 0 | 0 | 0 |
-7.5 | 7.5 | 0 | 39.3 | 0 | 0 |
0 | 0 | 0 | 0 | 39.3 | -15 |
0 | 0 | 0 | 0 | -15 | 28.1 |
Shear Modulus GV36 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy1.40 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.92 | 0.00 | 0.00 |
0.00 | 2.92 | 0.00 |
0.00 | 0.00 | 2.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.00 | 0.00 | 0.00 |
0.00 | 9.00 | 0.00 |
0.00 | 0.00 | 7.33 |
Polycrystalline dielectric constant
εpoly∞
2.72
|
Polycrystalline dielectric constant
εpoly
8.44
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNO3 (mp-8180) | 0.1007 | 0.000 | 3 |
CdCO3 (mp-4385) | 0.0539 | 0.000 | 3 |
MnCO3 (mp-18814) | 0.0962 | 0.000 | 3 |
NaNO3 (mp-4531) | 0.0655 | 0.000 | 3 |
MnCO3 (mp-818781) | 0.0979 | 0.000 | 3 |
LiMn(CO3)2 (mp-769558) | 0.2150 | 0.177 | 4 |
LiV(CO3)2 (mp-762019) | 0.2587 | 0.000 | 4 |
LiCo(CO3)2 (mp-769645) | 0.2694 | 0.019 | 4 |
LiFe(CO3)2 (mp-768029) | 0.2675 | 0.000 | 4 |
MgSn(BO3)2 (mp-11715) | 0.2683 | 0.000 | 4 |
SiH12C2(NF)6 (mp-697253) | 0.7065 | 0.000 | 5 |
NaCdH3(CO2)3 (mp-557366) | 0.7263 | 0.107 | 5 |
Explore more synthesis descriptions for materials of composition CaCO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv C O |
Final Energy/Atom-7.4914 eV |
Corrected Energy-79.0363 eV
Uncorrected energy = -74.9143 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -79.0363 eV
|
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)