Final Magnetic Moment2.563 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.557 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.557 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. |
Density1.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY + K |
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 |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 246.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 246.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 304.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 304.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 210.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 246.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 264.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 60.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 264.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 255.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 182.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 210.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 243.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 304.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 264.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 105.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 182.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 304.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 246.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | 264.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 60.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 264.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 264.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 191.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 264.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 304.4 |
Al (mp-134) | <1 0 0> | <1 1 0> | 210.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 246.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 182.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 304.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 304.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 304.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 182.7 |
C (mp-66) | <1 1 1> | <1 0 0> | 304.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 191.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 318.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 318.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3350 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2531 | 0.057 | 4 |
Tl3Ru (mp-980038) | 0.0435 | 0.654 | 2 |
Sr3Tm (mp-982013) | 0.0722 | 0.220 | 2 |
K3Pr (mp-975872) | 0.0800 | 0.518 | 2 |
Rb3Pr (mp-974662) | 0.0418 | 0.569 | 2 |
K3Sm (mp-976221) | 0.0461 | 0.551 | 2 |
Cr7Ni20Mo3 (mp-768654) | 0.3490 | 0.014 | 3 |
Cr8Ni50Mo17 (mp-766895) | 0.3702 | 0.027 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3109 | 0.000 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.3409 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.3453 | 0.029 | 3 |
Lu (mp-973571) | 0.2655 | 0.011 | 1 |
Xe (mp-570510) | 0.2675 | 0.000 | 1 |
Zr (mp-131) | 0.2683 | 0.000 | 1 |
Sm (mp-68) | 0.2654 | 0.031 | 1 |
Gd (mp-155) | 0.2686 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv |
Final Energy/Atom-1.8841 eV |
Corrected Energy-15.0731 eV
-15.0731 eV = -15.0731 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)