Final Magnetic Moment0.001 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-1.541 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.661 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.002 | 132.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.010 | 169.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.012 | 193.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.014 | 71.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.015 | 122.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.033 | 71.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.034 | 132.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.037 | 71.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.052 | 285.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.052 | 245.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.062 | 193.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.063 | 200.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.097 | 265.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.100 | 71.4 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.115 | 326.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.118 | 254.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.120 | 285.6 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.124 | 71.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.133 | 169.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.134 | 147.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.135 | 122.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.136 | 30.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.137 | 173.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.145 | 255.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.149 | 357.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.149 | 275.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.150 | 193.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.152 | 122.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.155 | 193.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.156 | 275.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.158 | 163.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.158 | 244.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.162 | 275.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.170 | 357.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.173 | 245.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.175 | 183.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.187 | 122.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.189 | 122.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.189 | 112.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.198 | 357.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.201 | 285.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.204 | 316.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.218 | 147.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.219 | 254.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.229 | 193.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.231 | 285.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.241 | 30.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.243 | 193.8 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.263 | 214.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.273 | 316.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 47 | 34 | 0 | 0 | 0 |
47 | 159 | 34 | 0 | 0 | 0 |
34 | 34 | 135 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.1 | -1.8 | -1.4 | 0 | 0 | 0 |
-1.8 | 7.1 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 26.2 | 0 | 0 |
0 | 0 | 0 | 0 | 26.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.9 |
Shear Modulus GV49 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.72 | -0.00 | 0.00 |
-0.00 | 13.72 | 0.00 |
0.00 | 0.00 | 5.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.20 | -0.00 | 0.00 |
-0.00 | 15.20 | 0.00 |
0.00 | 0.00 | 8.27 |
Polycrystalline dielectric constant
εpoly∞
11.07
|
Polycrystalline dielectric constant
εpoly
12.89
|
Refractive Index n3.33 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbLaO2 (mp-7972) | 0.6528 | 0.000 | 3 |
NaNbO2 (mp-3744) | 0.4632 | 0.000 | 3 |
NaNbSe2 (mp-7939) | 0.0678 | 0.000 | 3 |
SmTlO2 (mp-754933) | 0.6597 | 0.099 | 3 |
Ca3SiBr2 (mp-567974) | 0.4622 | 0.252 | 3 |
MoN (mp-1078389) | 0.5668 | 0.010 | 2 |
TcB (mp-999120) | 0.6481 | 0.163 | 2 |
Hf2S (mp-10000) | 0.6528 | 0.000 | 2 |
NiBi (mp-22861) | 0.6480 | 0.303 | 2 |
VS (mp-849052) | 0.6369 | 0.412 | 2 |
N2 (mp-1061298) | 0.7367 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Nb_pv S |
Final Energy/Atom-6.1316 eV |
Corrected Energy-51.7066 eV
-51.7066 eV = -49.0528 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)