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-0.348 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.088 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0 0> | 219.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 250.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 286.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 322.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 358.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 250.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 358.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 286.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 126.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 126.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 179.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 250.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 219.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 292.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 322.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 322.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 292.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 322.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 179.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 126.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 250.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 126.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 179.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 126.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 35.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 322.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 143.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 286.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 179.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 219.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 322.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 126.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 292.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 179.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 107.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 179.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 219.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 126.8 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 163.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 250.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 143.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 292.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 250.7 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 126.8 |
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 |
---|---|---|---|
Li2CuP (mp-675589) | 0.3521 | 0.020 | 3 |
Li2CuP (mp-12029) | 0.4334 | 0.000 | 3 |
ZrAlPt2 (mp-10906) | 0.1462 | 0.677 | 3 |
Li2CuAs (mp-15686) | 0.3787 | 0.000 | 3 |
HfAlPt2 (mp-1078728) | 0.1638 | 0.695 | 3 |
K3Sb (mp-14017) | 0.0117 | 0.000 | 2 |
K3Bi (mp-569940) | 0.0461 | 0.000 | 2 |
NpF3 (mp-14107) | 0.0692 | 0.000 | 2 |
Rb3Bi (mp-569095) | 0.0381 | 0.000 | 2 |
Na3As (mp-1136) | 0.0579 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sb |
Final Energy/Atom-2.1153 eV |
Corrected Energy-16.9226 eV
-16.9226 eV = -16.9226 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)