Final Magnetic Moment0.024 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-0.239 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. |
Density8.97 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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <0 0 1> | <1 0 1> | 233.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 211.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 164.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 271.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 139.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 343.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 164.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 262.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 313.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 146.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 116.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 209.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 191.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 281.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 191.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 271.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 332.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 191.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 301.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 87.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 321.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 321.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 204.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 271.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 262.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 313.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 117.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 271.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 191.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 261.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 331.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 114.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 241.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 211.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 261.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 191.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 261.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 241.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 36 | 8 | 0 | 0 | 0 |
36 | 47 | 8 | 0 | 0 | 0 |
8 | 8 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | 0 |
0 | 0 | 0 | 0 | -0 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
55.8 | -40.9 | -15.5 | 0 | 0 | 0 |
-40.9 | 55.8 | -15.5 | 0 | 0 | 0 |
-15.5 | -15.5 | 171.1 | 0 | 0 | 0 |
0 | 0 | 0 | -3534.3 | 0 | 0 |
0 | 0 | 0 | 0 | -3534.3 | 0 |
0 | 0 | 0 | 0 | 0 | 193.5 |
Shear Modulus GV4 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR-1 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy-29.70 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGaPt (mp-569151) | 0.0729 | 0.374 | 3 |
MnNiGe (mp-21090) | 0.0356 | 0.032 | 3 |
MnNiGe (mp-583202) | 0.0391 | 0.323 | 3 |
TiAlAu (mp-16481) | 0.0356 | 0.000 | 3 |
LiSnAu (mp-11977) | 0.0201 | 0.001 | 3 |
Li2Pd (mp-728) | 0.0356 | 0.000 | 2 |
Ni2Ge (mp-1594) | 0.1008 | 0.029 | 2 |
SiNi2 (mp-507) | 0.0746 | 0.047 | 2 |
Mg2Ge (mp-1018794) | 0.0014 | 0.153 | 2 |
CeCd2 (mp-866189) | 0.0428 | 0.000 | 2 |
Ti (mp-72) | 0.3083 | 0.000 | 1 |
Li (mp-1063005) | 0.6159 | 0.019 | 1 |
Hf (mp-1009460) | 0.3190 | 0.045 | 1 |
Hg (mp-10861) | 0.5905 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Hg |
Final Energy/Atom-0.8792 eV |
Corrected Energy-2.6377 eV
Uncorrected energy = -2.6377 eV
Corrected energy = -2.6377 eV
|
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)