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 OrderingUnknown |
Formation Energy / Atom-0.376 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.847 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 |
sign indicates spin ↑ ↓
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.001 | 85.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.006 | 45.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.015 | 163.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.019 | 85.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.019 | 45.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.020 | 124.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.022 | 174.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.022 | 163.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.022 | 26.2 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.023 | 201.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.026 | 204.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 0.031 | 213.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.039 | 194.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.043 | 310.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.044 | 310.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.049 | 232.9 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.052 | 266.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.053 | 196.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.053 | 77.6 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.053 | 134.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.054 | 203.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.055 | 155.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.057 | 116.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.058 | 143.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.058 | 81.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.060 | 45.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.060 | 163.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.060 | 225.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.063 | 124.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.065 | 85.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.070 | 102.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.077 | 26.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.078 | 26.2 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 0.079 | 116.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.083 | 100.8 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.084 | 229.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.084 | 163.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.085 | 201.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.085 | 85.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.089 | 203.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.091 | 252.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.094 | 203.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.097 | 307.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.102 | 174.7 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.110 | 77.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.110 | 137.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.112 | 213.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.112 | 131.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.116 | 135.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.119 | 143.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
640 | 87 | -4 | 0 | 0 | 0 |
87 | 640 | -4 | 0 | 0 | 0 |
-4 | -4 | 194 | 0 | 0 | -0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | -0 | 0 | 0 | 276 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.6 | -0.2 | 0 | 0 | 0 | 0 |
-0.2 | 1.6 | 0 | 0 | 0 | 0 |
0 | 0 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 18.3 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 3.6 |
Shear Modulus GV170 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR97 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH134 GPa |
Bulk Modulus KVRH153 GPa |
Elastic Anisotropy4.21 |
Poisson's Ratio0.16 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.96 | 0.00 | 0.00 |
0.00 | 12.96 | 0.00 |
0.00 | 0.00 | 9.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.46 | 0.00 | 0.00 |
0.00 | 17.46 | 0.00 |
0.00 | 0.00 | 16.49 |
Polycrystalline dielectric constant
εpoly∞
11.67
|
Polycrystalline dielectric constant
εpoly
17.14
|
Refractive Index n3.42 |
Potentially ferroelectric?True |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NpB2 (mp-1083) | 0.1476 | 0.000 | 2 |
PuB2 (mp-580) | 0.0922 | 0.039 | 2 |
YbB2 (mp-10145) | 0.1126 | 0.142 | 2 |
UB2 (mp-1514) | 0.1068 | 0.000 | 2 |
CaB2 (mp-1009695) | 0.1194 | 0.180 | 2 |
KZnSb (mp-10161) | 0.4181 | 0.010 | 3 |
KZnAs (mp-7421) | 0.3012 | 0.000 | 3 |
KZnAs (mp-15687) | 0.2325 | 0.008 | 3 |
KZnP (mp-7437) | 0.1437 | 0.000 | 3 |
BaAlSi (mp-13149) | 0.3811 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv B C |
Final Energy/Atom-6.3136 eV |
Corrected Energy-37.8818 eV
-37.8818 eV = -37.8818 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)