Final Magnetic Moment0.915 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgAsO3 + CuAg5As3O11 + AgCl |
Band Gap0.211 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 287.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 287.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 287.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 187.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 173.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 287.1 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 173.0 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 173.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 287.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 287.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.1 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 173.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 95.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 173.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 153.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 287.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 191.4 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 287.1 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 173.0 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 187.7 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 173.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 287.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 287.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 95.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 95.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 287.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 187.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 287.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 287.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 287.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 287.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 287.1 |
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 |
---|---|---|---|
Na2Ge2O5 (mp-780053) | 0.6278 | 0.020 | 3 |
Na4P2O7 (mp-27579) | 0.6551 | 0.000 | 3 |
Na5P3O10 (mp-557529) | 0.7433 | 0.005 | 3 |
Na2Ge2O5 (mp-771248) | 0.7189 | 0.022 | 3 |
Sn2Ge2O7 (mp-768877) | 0.7422 | 0.059 | 3 |
Li2NiP2O7 (mp-762170) | 0.6120 | 0.093 | 4 |
LiNi4(PO4)3 (mp-861753) | 0.6175 | 0.052 | 4 |
MnBiAsO5 (mp-565979) | 0.6107 | 0.000 | 4 |
Na5Bi2As5O18 (mp-560658) | 0.6083 | 0.000 | 4 |
Li5NiP3O11 (mp-861091) | 0.5962 | 0.074 | 4 |
Li7MnP4O14F (mp-762708) | 0.5593 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.5312 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6035 | 0.074 | 5 |
KNa2Zn3(PO4)3 (mp-14536) | 0.7204 | 0.001 | 5 |
BaVZnP2O9 (mp-554925) | 0.7202 | 0.012 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ag As Cl O |
Final Energy/Atom-4.9356 eV |
Corrected Energy-286.1858 eV
-286.1858 eV = -266.5217 eV (uncorrected energy) - 19.6641 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)