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 / Atom0.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density0.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 226.9 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 232.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 68.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 5.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 123.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 184.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 222.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 222.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 222.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 123.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 123.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 222.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 172.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 222.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 126.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 100.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 226.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 123.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 215.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 100.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 226.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 100.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 222.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 222.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 126.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 258.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 128.3 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 213.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 68.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 128.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 316.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 213.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 179.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 21.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 163.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 123.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 211.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 271.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 227.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 123.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
762 | 134 | -0 | 0 | 0 | 0 |
134 | 762 | -0 | 0 | 0 | 0 |
-0 | -0 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 314 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.4 | -0.2 | 0.6 | 0.0 | 0.0 | 0.0 |
-0.2 | 1.4 | 0.6 | 0.0 | -0.0 | 0.0 |
0.6 | 0.6 | 1567.3 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 1613.9 | 0.0 | -0.0 |
0.0 | 0.0 | 0.0 | 0.0 | 1613.9 | 0.0 |
0.0 | 0.0 | 0.0 | -0.0 | 0.0 | 3.2 |
Shear Modulus GV156 GPa |
Bulk Modulus KV199 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy1136.01 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B3C10N3 (mp-642462) | 0.2934 | 0.587 | 3 |
C3N (mp-1014296) | 0.3097 | 0.304 | 2 |
BN (mp-629015) | 0.2356 | 0.004 | 2 |
BN (mp-685145) | 0.2479 | 0.007 | 2 |
BN (mp-7991) | 0.1569 | 0.000 | 2 |
BN (mp-604884) | 0.2554 | 0.004 | 2 |
C (mp-568286) | 0.1380 | 0.006 | 1 |
C (mp-997182) | 0.0182 | 0.008 | 1 |
C (mp-48) | 0.1267 | 0.006 | 1 |
C (mp-1040425) | 0.0230 | 0.008 | 1 |
C (mp-1018088) | 0.1339 | 1.305 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.2192 eV |
Corrected Energy-18.4385 eV
Uncorrected energy = -18.4385 eV
Corrected energy = -18.4385 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)