Final Magnetic Moment0.010 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-0.440 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. |
Density4.09 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 |
Topological ClassificationSM*
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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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 66.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 329.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 341.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 267.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 310.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 344.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 248.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 263.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 279.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 329.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 267.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 191.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 131.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 329.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 66.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 329.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 341.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 66.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 66.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 246.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 197.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 248.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 217.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 66.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 248.3 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 217.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 263.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.4 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 215.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 62.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 217.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 217.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 267.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 93.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 114.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 38.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.2 |
BN (mp-984) | <1 0 0> | <1 1 1> | 197.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 62 | 43 | 0 | 0 | 0 |
62 | 103 | 43 | 0 | 0 | 0 |
43 | 43 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.6 | -8.5 | -1.8 | 0 | 0 | 0 |
-8.5 | 15.6 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | 16.2 | 0 |
0 | 0 | 0 | 0 | 0 | 48.2 |
Shear Modulus GV44 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy1.47 |
Poisson's Ratio0.27 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Al |
Final Energy/Atom-4.4836 eV |
Corrected Energy-35.8686 eV
-35.8686 eV = -35.8686 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)