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-1.313 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.772 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 136.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.002 | 239.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.002 | 239.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.003 | 239.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.010 | 307.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.013 | 34.1 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.013 | 298.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.013 | 59.7 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.014 | 59.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.015 | 298.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.016 | 170.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.019 | 298.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.019 | 221.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.021 | 298.7 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.022 | 239.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.024 | 136.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.025 | 102.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.026 | 179.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.026 | 198.1 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.027 | 245.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.028 | 254.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.031 | 310.5 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.035 | 133.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.036 | 170.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.037 | 254.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.037 | 84.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.038 | 84.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.043 | 198.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.043 | 254.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.045 | 133.1 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.046 | 133.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.048 | 136.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.048 | 254.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.048 | 245.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.049 | 102.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.057 | 141.5 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.057 | 239.0 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.058 | 84.9 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.060 | 226.4 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.060 | 119.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.060 | 84.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.061 | 226.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.068 | 136.6 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 0.068 | 59.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.070 | 239.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.074 | 226.4 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.074 | 133.1 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.075 | 298.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.076 | 298.7 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.078 | 84.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 33 | 21 | 0 | 0 | 0 |
33 | 95 | 21 | 0 | 0 | 0 |
21 | 21 | 100 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.2 | -3.8 | -1.8 | 0 | 0 | 0 |
-3.8 | 12.2 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 10.8 | 0 | 0 | 0 |
0 | 0 | 0 | 42.8 | 0 | 0 |
0 | 0 | 0 | 0 | 42.8 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Shear Modulus GV30 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.19191 | -0.19192 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.19192 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.27141 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.34 | 0.00 | 0.00 |
0.00 | 2.34 | 0.00 |
0.00 | 0.00 | 2.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.36 | 0.00 | 0.00 |
0.00 | 5.36 | 0.00 |
0.00 | 0.00 | 7.77 |
Polycrystalline dielectric constant
εpoly∞
2.49
|
Polycrystalline dielectric constant
εpoly
6.17
|
Refractive Index n1.58 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv O |
Final Energy/Atom-4.2104 eV |
Corrected Energy-53.3222 eV
-53.3222 eV = -50.5249 eV (uncorrected energy) - 2.7973 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)