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 / Atom0.000 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. |
Density1.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.690 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 MauguinR3m [166] |
Hall-R 3 2" |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 105.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 110.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 211.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 195.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 237.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 184.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 274.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 216.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 184.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 227.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 258.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 211.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 147.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 100.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
849 | 148 | -1 | 0 | 0 | 0 |
148 | 849 | -1 | -0 | 0 | 0 |
-1 | -1 | 5 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 351 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.2 | -0.2 | 0.2 | -0.0 | -0.0 | -0.0 |
-0.2 | 1.2 | 0.2 | 0.0 | 0.0 | -0.0 |
0.2 | 0.2 | 218.4 | -0.0 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 720.8 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 720.8 | -0.1 |
-0.0 | -0.0 | -0.0 | -0.0 | -0.1 | 2.9 |
Shear Modulus GV175 GPa |
Bulk Modulus KV222 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH89 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy346.41 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KNO3 (mp-6920) | 0.4917 | 0.002 | 3 |
BaCO3 (mp-762225) | 0.4678 | 0.013 | 3 |
BaCO3 (mp-34195) | 0.4657 | 0.035 | 3 |
BaCO3 (mp-4559) | 0.5070 | 0.022 | 3 |
AgNO3 (mp-8196) | 0.5259 | 0.031 | 3 |
Cs2Sr2(CO3)3 (mp-866617) | 0.6617 | 0.001 | 4 |
NdH3(CO2)3 (mp-23837) | 0.7038 | 0.051 | 4 |
LaH3(CO2)3 (mp-642729) | 0.7080 | 0.083 | 4 |
Pb2CO3F2 (mp-555946) | 0.6725 | 0.002 | 4 |
Ba2GdC2(O2F)3 (mp-8986) | 0.6984 | 0.000 | 5 |
Ba2YC2(O2F)3 (mp-8985) | 0.6794 | 0.000 | 5 |
C (mp-569416) | 0.6923 | 0.029 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.2268 eV |
Corrected Energy-36.9071 eV
Uncorrected energy = -36.9071 eV
Corrected energy = -36.9071 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)