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-3.261 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.739 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 MauguinP64 [172] |
HallP 64 |
Point Group6 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 304.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 274.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 348.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 348.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 217.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 274.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 274.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 304.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 348.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 348.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 274.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 304.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 158.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 130.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 348.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 91.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 304.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 217.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 130.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 348.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 348.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 217.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 91.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 202.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 304.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 217.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 304.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 130.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 274.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.7 |
C (mp-66) | <1 0 0> | <1 0 1> | 101.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 217.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 274.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 274.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 304.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 91.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 304.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 43.5 |
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 |
---|---|---|---|
CePO4 (mp-8382) | 0.2968 | 0.000 | 3 |
LaPO4 (mp-8133) | 0.3129 | 0.000 | 3 |
CaSO4 (mp-3082) | 0.3025 | 0.003 | 3 |
CePO4 (mp-557624) | 0.2976 | 0.000 | 3 |
CaSO4 (mp-556372) | 0.2995 | 0.003 | 3 |
CaU(PO4)2 (mp-9360) | 0.4496 | 0.000 | 4 |
Er2SiSO4 (mp-555990) | 0.4673 | 0.020 | 4 |
SrTlVO4 (mp-566556) | 0.4619 | 0.000 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.4886 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.4905 | 0.006 | 4 |
TlCl2 (mp-27205) | 0.6035 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5466 | 0.000 | 2 |
InI2 (mp-29312) | 0.5112 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5090 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5073 | 0.000 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.3877 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.3780 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.4134 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.3320 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.3387 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ca_sv Nd_3 P O |
Final Energy/Atom-7.3130 eV |
Corrected Energy-301.6945 eV
Uncorrected energy = -285.2065 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -301.6945 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)