Final Magnetic Moment0.005 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-0.429 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. |
Density5.14 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 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 223.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 182.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 116.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 145.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 238.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 170.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 238.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 134.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 238.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 319.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 116.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 238.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 251.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 268.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 182.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 290.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 261.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 182.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 223.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 290.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 203.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 223.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 134.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 87.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 312.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 261.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 301.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 301.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 223.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 238.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 170.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 290.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 203.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 290.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 145.0 |
BN (mp-984) | <1 0 0> | <1 0 1> | 134.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 348.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 57 | 47 | 0 | 0 | 0 |
57 | 101 | 47 | 0 | 0 | 0 |
47 | 47 | 139 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.4 | -7.5 | -2.6 | 0 | 0 | 0 |
-7.5 | 15.4 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.2 | 0 |
0 | 0 | 0 | 0 | 0 | 45.7 |
Shear Modulus GV45 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy1.52 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbMg6Nb (mp-1017237) | 0.3958 | 0.388 | 3 |
DyGa3 (mp-865103) | 0.0712 | 0.006 | 2 |
YAl3 (mp-865527) | 0.0328 | 0.000 | 2 |
GdGa3 (mp-865386) | 0.0745 | 0.000 | 2 |
YGa3 (mp-865598) | 0.0729 | 0.000 | 2 |
TbAl3 (mp-867232) | 0.0549 | 0.000 | 2 |
Mn (mp-542909) | 0.6332 | 0.053 | 1 |
W (mp-1065340) | 0.6013 | 0.491 | 1 |
Cs (mp-1012110) | 0.7384 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Al |
Final Energy/Atom-4.3896 eV |
Corrected Energy-35.1169 eV
-35.1169 eV = -35.1169 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)