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-1.779 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.623 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 283.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 283.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.001 | 21.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.002 | 172.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.003 | 250.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.004 | 65.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.005 | 21.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.005 | 283.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.007 | 196.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.007 | 370.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.008 | 144.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.008 | 83.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.010 | 261.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.012 | 283.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.015 | 196.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.018 | 261.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.018 | 87.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.019 | 261.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.024 | 196.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.025 | 348.7 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.025 | 258.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.026 | 239.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.027 | 250.0 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.030 | 152.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.031 | 87.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.032 | 196.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.033 | 152.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.046 | 250.0 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.054 | 86.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.060 | 146.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.066 | 87.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.070 | 65.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.072 | 109.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.083 | 65.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.085 | 283.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.085 | 87.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.090 | 348.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.094 | 305.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.096 | 21.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.108 | 83.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.112 | 21.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.115 | 196.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.124 | 196.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.125 | 348.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.132 | 370.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.135 | 152.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.139 | 348.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.144 | 283.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.147 | 166.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.147 | 283.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
167 | 85 | 67 | 10 | 0 | 0 |
85 | 167 | 67 | -10 | 0 | 0 |
67 | 67 | 94 | 0 | 0 | 0 |
10 | -10 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 10 |
0 | 0 | 0 | 0 | 10 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.9 | -3.4 | -4.7 | -4.4 | 0.0 | 0.0 |
-3.4 | 9.9 | -4.7 | 4.4 | -0.0 | 0.0 |
-4.7 | -4.7 | 17.4 | 0.0 | -0.0 | -0.0 |
-4.4 | 4.4 | 0.0 | 35.6 | 0.0 | -0.0 |
0.0 | -0.0 | -0.0 | 0.0 | 35.6 | -8.7 |
0.0 | 0.0 | -0.0 | -0.0 | -8.7 | 26.4 |
Shear Modulus GV34 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR86 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.34 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.62 | 0.00 | -0.00 |
0.00 | 3.62 | -0.00 |
-0.00 | -0.00 | 2.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.07 | 0.00 | -0.00 |
0.00 | 10.07 | -0.00 |
-0.00 | -0.00 | 10.24 |
Polycrystalline dielectric constant
εpoly∞
3.32
|
Polycrystalline dielectric constant
εpoly
10.13
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgCO3 (mp-753176) | 0.0755 | 0.002 | 3 |
LiNO3 (mp-8180) | 0.0565 | 0.000 | 3 |
CaCO3 (mp-3953) | 0.0539 | 0.000 | 3 |
MnCO3 (mp-18814) | 0.0668 | 0.000 | 3 |
MnCO3 (mp-818781) | 0.0687 | 0.000 | 3 |
LiMn(CO3)2 (mp-769558) | 0.1993 | 0.013 | 4 |
LiV(CO3)2 (mp-762019) | 0.2449 | 0.000 | 4 |
LiCo(CO3)2 (mp-769645) | 0.2576 | 0.027 | 4 |
LiFe(CO3)2 (mp-768029) | 0.2540 | 0.000 | 4 |
MgSn(BO3)2 (mp-11715) | 0.2499 | 0.000 | 4 |
SiH12C2(NF)6 (mp-697253) | 0.7093 | 0.000 | 5 |
NaCdH3(CO2)3 (mp-557366) | 0.7461 | 0.107 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C O Cd |
Final Energy/Atom-6.3470 eV |
Corrected Energy-67.6838 eV
-67.6838 eV = -63.4701 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)