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-0.507 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. |
Density9.34 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*
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 201.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 297.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 201.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 137.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 274.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 80.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 317.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 274.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 63.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 118.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 274.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 211.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 80.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 237.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 103.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 274.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 161.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 282.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 161.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 189.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 103.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 63.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 274.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 201.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 59.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 103.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 201.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 68.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 171.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 315.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 189.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 148.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 105.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 274.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 148.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 322.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 240.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 201.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
272 | 107 | 104 | 0 | 0 | 0 |
107 | 272 | 104 | 0 | 0 | 0 |
104 | 104 | 263 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1.3 | -1.3 | 0 | 0 | 0.0 |
-1.3 | 4.7 | -1.3 | 0 | 0 | 0.0 |
-1.3 | -1.3 | 4.9 | 0 | 0 | -0.0 |
0 | 0 | 0 | 13.9 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | 13.9 | 0 |
0.0 | 0.0 | -0.0 | 0 | 0 | 12.1 |
Shear Modulus GV78 GPa |
Bulk Modulus KV160 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH160 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YNi4B (mp-7559) | 0.0503 | 0.000 | 3 |
TmNi4B (mp-10129) | 0.0133 | 0.000 | 3 |
HoNi4B (mp-10398) | 0.0119 | 0.000 | 3 |
TbNi4B (mp-12964) | 0.0390 | 0.000 | 3 |
CeNi4B (mp-1095459) | 0.0272 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ni_pv B |
Final Energy/Atom-6.2353 eV |
Corrected Energy-74.8240 eV
-74.8240 eV = -74.8240 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)