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-1.108 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.896 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/m [176] |
Hall-P 6c |
Point Group6/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 335.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 249.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 289.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 335.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 249.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 289.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 279.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 235.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 279.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 279.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 167.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 290.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 290.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 192.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 279.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 235.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 314.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 167.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 249.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 192.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 78.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 290.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 314.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 314.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 279.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 167.5 |
Al (mp-134) | <1 1 1> | <1 1 0> | 290.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 223.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 314.0 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 249.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 223.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 96.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 223.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 96.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 78.5 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 290.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 55.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pr(ClO4)3 (mp-29887) | 0.0276 | 0.000 | 3 |
Sm(ClO4)3 (mp-772098) | 0.0790 | 0.011 | 3 |
Eu(ClO4)3 (mp-627640) | 0.0452 | 0.000 | 3 |
La(ClO4)3 (mp-768419) | 0.0811 | 0.002 | 3 |
Yb(ClO4)3 (mp-561150) | 0.0630 | 0.001 | 3 |
CeP4(ClO)13 (mp-662607) | 0.4991 | 0.112 | 4 |
LaP5Cl18O17 (mp-565354) | 0.6030 | 0.094 | 4 |
SmHSO5 (mp-1005754) | 0.6265 | 0.000 | 4 |
LaCrHO5 (mp-25686) | 0.5502 | 0.000 | 4 |
KNd(SO4)2 (mp-14665) | 0.5040 | 0.000 | 4 |
NdH4S2NO8 (mp-774927) | 0.5895 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Cl O |
Final Energy/Atom-4.8251 eV |
Corrected Energy-170.8917 eV
Uncorrected energy = -154.4037 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -170.8917 eV
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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)