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 / Atom0.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.409 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. |
Density10.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg + Si |
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) | <0 0 1> | <0 0 1> | 327.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 285.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 164.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 171.2 |
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> | <0 0 1> | 327.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 230.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 145.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 57.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 285.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 181.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 285.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 285.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 181.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 181.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 181.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 254.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 181.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 263.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 98.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 327.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 181.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 230.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 98.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 230.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 145.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 294.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 254.4 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 230.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 327.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 98.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 230.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 285.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 9 | -6 | 0 | 0 | 0 |
9 | 27 | -6 | 0 | 0 | 0 |
-6 | -6 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.5 | -13.8 | 1.8 | 0 | 0 | 0 |
-13.8 | 42.5 | 1.8 | 0 | 0 | 0 |
1.8 | 1.8 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 144.8 | 0 | 0 |
0 | 0 | 0 | 0 | 144.8 | 0 |
0 | 0 | 0 | 0 | 0 | 112.5 |
Shear Modulus GV15 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy3.46 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2993 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1121 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3522 | 0.193 | 4 |
Lu3Ga (mp-973300) | 0.0499 | 0.101 | 2 |
Lu3Al (mp-973266) | 0.0531 | 0.006 | 2 |
TmMg3 (mp-971920) | 0.0548 | 0.008 | 2 |
VRu3 (mp-971788) | 0.0360 | 0.000 | 2 |
MnRu3 (mp-865045) | 0.0470 | 0.000 | 2 |
Y (mp-1059189) | 0.1114 | 0.003 | 1 |
Dy (mp-88) | 0.1462 | 0.019 | 1 |
Y (mp-112) | 0.1462 | 0.003 | 1 |
Tm (mp-143) | 0.1464 | 0.003 | 1 |
Lu (mp-145) | 0.1462 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Hg |
Final Energy/Atom-1.1747 eV |
Corrected Energy-9.3973 eV
-9.3973 eV = -9.3973 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)