Final Magnetic Moment0.013 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-0.306 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. |
Density7.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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†
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 136.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 204.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 184.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 239.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 92.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 159.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 161.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 345.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 115.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 141.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 46.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 239.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 330.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 239.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 253.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 327.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 279.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 69.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 319.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 230.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 136.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 239.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 141.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 184.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 176.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 115.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 199.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 199.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 330.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 283.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 273.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 141.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 207.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 170.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 184.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 207.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 119.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 54 | 39 | 0 | 0 | 0 |
54 | 103 | 39 | 0 | 0 | 0 |
39 | 39 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.9 | -6.4 | -2.3 | 0 | 0 | 0 |
-6.4 | 13.9 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 9.2 | 0 | 0 | 0 |
0 | 0 | 0 | 18.3 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 40.6 |
Shear Modulus GV40 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0554 | 0.108 | 3 |
CeGa3Pd2 (mp-3494) | 0.0650 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0246 | 0.080 | 3 |
CeAl3Pd2 (mp-4785) | 0.0677 | 0.000 | 3 |
LaGa3Pd2 (mp-21201) | 0.0142 | 0.000 | 3 |
DyFe5 (mp-568006) | 0.0090 | 0.000 | 2 |
HoFe5 (mp-2812) | 0.0069 | 0.002 | 2 |
KAu5 (mp-1298) | 0.0119 | 0.000 | 2 |
EuNi5 (mp-22311) | 0.0088 | 0.000 | 2 |
SmCo5 (mp-1429) | 0.0090 | 0.131 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Zn |
Final Energy/Atom-2.1499 eV |
Corrected Energy-12.8995 eV
-12.8995 eV = -12.8995 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)