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-3.648 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. |
Density7.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.060 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 236.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 260.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 172.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 345.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 134.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 134.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 323.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 250.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 274.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 43.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.9 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 216.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 250.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 310.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 224.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 345.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 172.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 216.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 186.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 224.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 223.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 306.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 216.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 216.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 186.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 136.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 99.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 211.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 278.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 224.9 |
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 |
---|---|---|---|
Dy2SO2 (mp-12669) | 0.0110 | 0.000 | 3 |
Er2SO2 (mp-12671) | 0.0076 | 0.000 | 3 |
Tm2SO2 (mp-3556) | 0.0172 | 0.000 | 3 |
Y2SO2 (mp-12894) | 0.0139 | 0.000 | 3 |
Tb2SO2 (mp-12668) | 0.0173 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.6206 | 0.038 | 4 |
KLiMnO2 (mp-770699) | 0.7038 | 0.035 | 4 |
Na2Li3CoO4 (mp-540990) | 0.6327 | 0.000 | 4 |
LiCaGaN2 (mp-570948) | 0.6254 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.5767 | 0.120 | 4 |
Pm2O3 (mp-547622) | 0.4706 | 0.035 | 2 |
Pr2O3 (mp-2063) | 0.4680 | 0.026 | 2 |
Nd2O3 (mp-2763) | 0.4685 | 0.038 | 2 |
Ac2O3 (mp-11107) | 0.4709 | 0.000 | 2 |
Th2N3 (mp-1940) | 0.4591 | 0.118 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 S O |
Final Energy/Atom-7.8629 eV |
Corrected Energy-41.3826 eV
-41.3826 eV = -39.3146 eV (uncorrected energy) - 2.0680 eV (MP Anion Correction)
|
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)