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-0.096 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. |
Density16.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 204.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 228.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 329.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 329.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 255.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 304.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 203.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 152.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 329.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 265.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 279.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 329.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 255.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 177.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 88.4 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 183.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 306.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 329.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 228.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 203.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 304.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 329.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 329.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 203.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 306.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 329.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 265.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 228.0 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 88.4 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 183.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 76.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 228.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 304.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 285.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 228.4 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 88.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
195 | 188 | 179 | 0 | 0 | 0 |
188 | 195 | 179 | 0 | 0 | 0 |
179 | 179 | 194 | 0 | 0 | 0 |
0 | 0 | 0 | -13 | 0 | 0 |
0 | 0 | 0 | 0 | -13 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
85.5 | -65.7 | -18.3 | 0 | 0 | -0.0 |
-65.7 | 85.5 | -18.3 | 0 | 0 | -0.0 |
-18.3 | -18.3 | 39.0 | 0 | 0 | -0.0 |
0 | 0 | 0 | -75.8 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | -75.8 | 0 |
0.0 | -0.0 | -0.0 | 0 | 0 | 302.5 |
Shear Modulus GV-2 GPa |
Bulk Modulus KV186 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR186 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy-6.24 |
Poisson's Ratio0.49 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr2Fe3Ge (mp-21040) | 0.4734 | 0.113 | 3 |
Sc2Al3Ru (mp-10911) | 0.3919 | 0.000 | 3 |
U2Al3Os (mp-10900) | 0.2704 | 0.077 | 3 |
Na2LiAu3 (mp-12815) | 0.4556 | 0.000 | 3 |
Ta2V3Si (mp-1095672) | 0.2407 | 0.000 | 3 |
KAg2 (mp-12735) | 0.2052 | 0.000 | 2 |
PrOs2 (mp-567339) | 0.2389 | 0.000 | 2 |
UNi2 (mp-17023) | 0.2446 | 0.049 | 2 |
KAu2 (mp-30401) | 0.0781 | 0.002 | 2 |
CaMg2 (mp-1039529) | 0.2448 | 0.007 | 2 |
Co (mp-1072089) | 0.5199 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Re_pv |
Final Energy/Atom-10.8640 eV |
Corrected Energy-130.3681 eV
-130.3681 eV = -130.3681 eV (uncorrected energy)
|
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)