Final Magnetic Moment0.004 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 / Atom0.135 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density12.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReN + N2 |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 22.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 80.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 80.1 |
C (mp-48) | <1 1 0> | <1 1 1> | 63.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 228.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 286.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 198.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 117.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 148.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 91.5 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 230.9 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 211.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 297.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 297.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 197.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 230.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 65.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 139.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 122.2 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 258.1 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 105.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 103.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 190.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 91.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 230.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 211.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 139.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 232.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 228.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 203.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 203.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 125.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 135.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 169.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 45.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 274.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 183.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 228.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 228.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 125.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 135.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 169.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 45.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 331.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 317.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 139.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
414 | 192 | 331 | 0 | 0 | 0 |
192 | 414 | 331 | 0 | 0 | 0 |
331 | 331 | 662 | 0 | 0 | 0 |
0 | 0 | 0 | 173 | 0 | 0 |
0 | 0 | 0 | 0 | 173 | 0 |
0 | 0 | 0 | 0 | 0 | 111 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -0.4 | -1.8 | 0 | 0 | 0 |
-0.4 | 4.1 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 5.8 | 0 | 0 |
0 | 0 | 0 | 0 | 5.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Shear Modulus GV134 GPa |
Bulk Modulus KV355 GPa |
Shear Modulus GR121 GPa |
Bulk Modulus KR300 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH328 GPa |
Elastic Anisotropy0.71 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InSnCl3 (mp-998567) | 0.7076 | 0.000 | 3 |
Ca4Ta2O9 (mp-769307) | 0.6915 | 0.005 | 3 |
Sr4Ta2O9 (mp-769268) | 0.6924 | 0.032 | 3 |
YbTiO3 (mp-753164) | 0.7079 | 0.051 | 3 |
HfCuP (mp-569933) | 0.6537 | 0.798 | 3 |
TiFe(BiO3)2 (mp-560185) | 0.7296 | 0.015 | 4 |
ReN2 (mp-1019083) | 0.0576 | 0.226 | 2 |
OsC2 (mp-1018850) | 0.0899 | 0.578 | 2 |
WN2 (mp-999549) | 0.1320 | 0.027 | 2 |
OsC2 (mp-1008835) | 0.1062 | 0.600 | 2 |
WN2 (mp-1077232) | 0.1251 | 0.027 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv N |
Final Energy/Atom-9.3152 eV |
Corrected Energy-27.9455 eV
-27.9455 eV = -27.9455 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)