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-0.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density6.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCd3 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 0 1> | <1 1 0> | 295.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 181.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 254.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 181.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 34.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 59.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 295.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 68.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 306.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 236.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 170.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 145.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 295.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 238.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 177.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 149.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 170.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 181.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 68.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 99.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 181.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 254.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 181.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 68.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 145.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 238.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 254.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 170.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 327.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 327.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 99.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 272.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 249.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 272.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 238.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 170.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 238.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
19 | 8 | 16 | 0 | 0 | 0 |
8 | 19 | 16 | 0 | 0 | 0 |
16 | 16 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
68.7 | -16 | -13.3 | 0 | 0 | 0 |
-16 | 68.8 | -13.3 | 0 | 0 | 0 |
-13.3 | -13.3 | 22.8 | 0 | 0 | 0 |
0 | 0 | 0 | 123.3 | 0 | 0 |
0 | 0 | 0 | 0 | 123.3 | 0 |
0 | 0 | 0 | 0 | 0 | 169.6 |
Shear Modulus GV9 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy1.35 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2583 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1948 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3968 | 0.193 | 4 |
Mg5Hg (mp-973295) | 0.0092 | 0.033 | 2 |
K3Sr (mp-976223) | 0.0098 | 0.126 | 2 |
GaCu3 (mp-865798) | 0.0089 | 0.002 | 2 |
Cs3Rb (mp-862689) | 0.0097 | 0.057 | 2 |
Hf3Mg (mp-1094259) | 0.0081 | 0.107 | 2 |
Rb (mp-975129) | 0.0240 | 0.010 | 1 |
Sb (mp-80) | 0.0226 | 0.290 | 1 |
Co (mp-987206) | 0.0236 | 0.000 | 1 |
Tl (mp-82) | 0.0225 | 0.003 | 1 |
Re (mp-8) | 0.0225 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd |
Final Energy/Atom-1.0829 eV |
Corrected Energy-8.6629 eV
-8.6629 eV = -8.6629 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)