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 OrderingNon-magnetic |
Formation Energy / Atom-0.688 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl4C3 + AlN |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 256.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 311.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 137.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 146.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 366.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 208.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 180.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 357.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 311.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 320.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 320.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 338.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 256.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 228.9 |
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 |
---|---|---|---|
Li3Fe(PO4)2 (mp-31882) | 0.7427 | 0.034 | 4 |
Li3V2(OF)3 (mp-765357) | 0.4397 | 0.086 | 4 |
Al4C3 (mp-1591) | 0.6351 | 0.000 | 2 |
Cu9Se8 (mp-673255) | 0.6241 | 0.007 | 2 |
Zn3In2O6 (mp-682284) | 0.4135 | 0.037 | 3 |
Zn3In2O6 (mp-863430) | 0.4530 | 0.037 | 3 |
Al8C3N4 (mp-541187) | 0.1666 | 0.109 | 3 |
Al5C3N (mp-570079) | 0.3026 | 0.048 | 3 |
Al6C3N2 (mp-5798) | 0.1510 | 0.090 | 3 |
Y4V13Si2(SbO14)2 (mvc-9516) | 0.7489 | 0.297 | 5 |
SrLi4Ca(SiO4)2 (mp-555089) | 0.7211 | 0.000 | 5 |
Y4Mn13Si2(SbO14)2 (mvc-9485) | 0.7236 | 0.072 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points42 |
U Values-- |
PseudopotentialsVASP PAW: Al C N |
Final Energy/Atom-6.6708 eV |
Corrected Energy-173.4401 eV
-173.4401 eV = -173.4401 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)