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-2.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3O4 + O2 + Y2O3 |
Band Gap0.001 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 330.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 257.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 253.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 183.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 227.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 131.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 136.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 183.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 253.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 131.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 183.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 330.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 75.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 294.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 257.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 36.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 294.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 183.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 227.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 257.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 294.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 110.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 330.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 136.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 136.5 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 227.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 220.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 303.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 110.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 227.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 147.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 110.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 227.7 |
Al (mp-134) | <1 0 0> | <1 1 0> | 131.5 |
Al (mp-134) | <1 1 0> | <1 1 1> | 136.5 |
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 |
---|---|---|---|
TmMnO3 (mp-566643) | 0.3290 | 0.000 | 3 |
LuMnO3 (mp-18808) | 0.3203 | 0.000 | 3 |
ScMnO3 (mp-18954) | 0.3388 | 0.008 | 3 |
HoMnO3 (mp-19056) | 0.3380 | 0.000 | 3 |
ErMnO3 (mp-19217) | 0.3340 | 0.000 | 3 |
Li8MnO5F (mp-767793) | 0.6290 | 0.066 | 4 |
CaFeClO2 (mp-558942) | 0.7324 | 0.000 | 4 |
Li8VO5F (mp-859132) | 0.6309 | 0.051 | 4 |
Li8NiO5F (mp-764727) | 0.6954 | 0.040 | 4 |
Li8CoO5F (mp-781501) | 0.6565 | 0.031 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ag O |
Final Energy/Atom-6.5807 eV |
Corrected Energy-210.0637 eV
-210.0637 eV = -197.4225 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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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)