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-1.469 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN |
Band Gap4.002 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 |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.000 | 91.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 38.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 38.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.006 | 197.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.007 | 221.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.008 | 286.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.011 | 5.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.011 | 91.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.014 | 60.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 0.015 | 109.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 0 0> | 0.016 | 182.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.016 | 91.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.018 | 146.1 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.019 | 158.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.020 | 109.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.021 | 189.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.023 | 91.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.027 | 115.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.027 | 36.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.028 | 221.4 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.029 | 189.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.032 | 21.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.040 | 146.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.041 | 71.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.046 | 182.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.049 | 71.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.051 | 65.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.051 | 164.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.056 | 235.7 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.057 | 94.9 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.059 | 54.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.069 | 191.9 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.070 | 152.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.070 | 65.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.075 | 241.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.079 | 54.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.079 | 292.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.082 | 221.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.083 | 91.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.092 | 21.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.092 | 221.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.092 | 73.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.093 | 169.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.095 | 158.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.111 | 91.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.119 | 21.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.123 | 169.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.144 | 307.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.146 | 152.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.149 | 152.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
722 | 161 | 0 | 0 | 0 | 0 |
161 | 722 | 0 | 0 | 0 | 0 |
0 | 0 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 281 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.5 | -0.3 | 0 | 0 | 0 | 0 |
-0.3 | 1.5 | 0 | 0 | 0 | 0 |
0 | 0 | 228.6 | 0 | 0 | 0 |
0 | 0 | 0 | 675.7 | 0 | 0 |
0 | 0 | 0 | 0 | 675.7 | 0 |
0 | 0 | 0 | 0 | 0 | 3.6 |
Shear Modulus GV143 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy276.77 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B3C10N3 (mp-642462) | 0.1169 | 0.587 | 3 |
C3N (mp-1014296) | 0.1725 | 0.304 | 2 |
GaN (mp-1007824) | 0.0754 | 0.354 | 2 |
BN (mp-685145) | 0.1793 | 0.007 | 2 |
BN (mp-7991) | 0.0793 | 0.000 | 2 |
BN (mp-604884) | 0.0211 | 0.004 | 2 |
C (mp-568286) | 0.1789 | 0.006 | 1 |
C (mp-48) | 0.1096 | 0.006 | 1 |
C (mp-568363) | 0.1923 | 0.006 | 1 |
C (mp-937760) | 0.1654 | 0.004 | 1 |
C (mp-1018088) | 0.1866 | 1.305 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B N |
Final Energy/Atom-8.7853 eV |
Corrected Energy-35.8631 eV
Uncorrected energy = -35.1411 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -35.8631 eV
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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)