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 / Atom0.169 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.299 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. |
Density1.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaN3 + Na |
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 |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 128.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 128.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 286.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 128.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 184.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 277.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 204.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 184.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 137.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 192.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 278.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 147.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 209.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 275.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 170.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 277.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 149.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 261.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 221.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 184.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 278.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 163.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 192.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 209.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 209.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 163.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 192.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 275.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 192.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 121.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 248.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 163.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 295.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 258.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 14 | -0 | 0 | 0 | 0 |
14 | 41 | -0 | 0 | 0 | 0 |
-0 | -0 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.7 | -9.6 | 0.1 | 0 | 0 | 0 |
-9.6 | 27.7 | 0.1 | 0 | 0 | 0 |
0.1 | 0.1 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 123 | 0 | 0 |
0 | 0 | 0 | 0 | 123.1 | 0 |
0 | 0 | 0 | 0 | 0 | 74.6 |
Shear Modulus GV15 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy1.51 |
Poisson's Ratio0.22 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-2.8038 eV |
Corrected Energy-11.2151 eV
-11.2151 eV = -11.2151 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)