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-0.340 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.403 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 342.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 278.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 132.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 321.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 308.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 176.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 214.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 195.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 220.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 342.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 76.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 342.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 237.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 244.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 304.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 342.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 220.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 264.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.2 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 158.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 304.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 342.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 308.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 235.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 308.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 321.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 146.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 195.8 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 237.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 278.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 64.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 278.2 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 278.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 21 | 8 | 0 | 0 | 0 |
21 | 49 | 8 | 0 | 0 | 0 |
8 | 8 | 60 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.6 | -10.9 | -1.9 | 0 | 0 | 0 |
-10.9 | 25.6 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 17.3 | 0 | 0 | 0 |
0 | 0 | 0 | 95.5 | 0 | 0 |
0 | 0 | 0 | 0 | 95.5 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Shear Modulus GV15 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.58 | 0.00 | 0.00 |
0.00 | 10.58 | 0.00 |
0.00 | 0.00 | 8.74 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.50 | 0.00 | 0.00 |
0.00 | 18.50 | 0.00 |
0.00 | 0.00 | 14.44 |
Polycrystalline dielectric constant
εpoly∞
9.96
|
Polycrystalline dielectric constant
εpoly
17.15
|
Refractive Index n3.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuP (mp-675589) | 0.3667 | 0.020 | 3 |
Li2CuP (mp-12029) | 0.4170 | 0.000 | 3 |
ZrAlPt2 (mp-10906) | 0.1640 | 0.677 | 3 |
Li2CuAs (mp-15686) | 0.3741 | 0.000 | 3 |
HfAlPt2 (mp-1078728) | 0.1651 | 0.695 | 3 |
LaF3 (mp-8354) | 0.0524 | 0.020 | 2 |
CeF3 (mp-557720) | 0.0549 | 0.027 | 2 |
K3As (mp-14018) | 0.0296 | 0.000 | 2 |
Na3As (mp-1136) | 0.0141 | 0.001 | 2 |
Mg3Hg (mp-731) | 0.0408 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P |
Final Energy/Atom-2.6770 eV |
Corrected Energy-21.4161 eV
-21.4161 eV = -21.4161 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)