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-1.519 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYCl3 + AgCl |
Band Gap2.971 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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> | 169.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 212.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 296.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 296.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 296.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 212.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 339.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 339.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 254.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 339.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 212.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 212.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 212.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 296.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 127.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 169.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 296.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 339.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 339.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 296.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 296.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 169.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 212.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 212.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 127.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 127.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 212.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 296.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 169.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 212.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 296.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 212.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 212.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 212.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 296.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 296.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 212.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 296.8 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.78 | 0.00 | 0.00 |
0.00 | 3.78 | 0.00 |
0.00 | 0.00 | 3.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.04 | 0.00 | 0.00 |
0.00 | 11.04 | 0.00 |
0.00 | 0.00 | 33.38 |
Polycrystalline dielectric constant
εpoly∞
3.73
|
Polycrystalline dielectric constant
εpoly
18.49
|
Refractive Index n1.93 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCoO3 (mp-765806) | 0.3381 | 0.062 | 3 |
Li3FeF6 (mp-777900) | 0.2513 | 0.013 | 3 |
LiNiF3 (mp-764362) | 0.2302 | 0.010 | 3 |
Li3VF6 (mp-777681) | 0.2411 | 0.086 | 3 |
MnZnO3 (mp-770583) | 0.3252 | 0.006 | 3 |
Li2ZrTeO6 (mp-6782) | 0.3167 | 0.012 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.3452 | 0.038 | 4 |
Li3Fe(SbO3)4 (mp-772701) | 0.3519 | 0.055 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.3167 | 0.064 | 4 |
Mn2FeWO6 (mp-1078277) | 0.3813 | 0.115 | 4 |
Mn2O3 (mp-565203) | 0.4945 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.4970 | 0.007 | 2 |
V2C (mp-1094023) | 0.5158 | 0.302 | 2 |
Mn2O3 (mp-562091) | 0.5112 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.4610 | 0.000 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.4208 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.3159 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.3607 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3281 | 0.056 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.4985 | 0.032 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ag Cl |
Final Energy/Atom-3.7679 eV |
Corrected Energy-37.6794 eV
-37.6794 eV = -37.6794 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)