Final Magnetic Moment0.001 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-0.957 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.194 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. |
Density6.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3O4 + MgO + O2 |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 0> | 103.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 310.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 138.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 228.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 172.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 138.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 172.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 172.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 110.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 328.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 319.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 328.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 238.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 319.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 138.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 136.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 310.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 149.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 34.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 209.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 241.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 172.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 149.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 172.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 268.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 310.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 241.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 221.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 119.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 273.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 138.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 268.7 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 319.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 273.7 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 228.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 138.0 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 241.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 328.4 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 310.5 |
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 |
---|---|---|---|
MgMn2O4 (mvc-12110) | 0.4051 | 0.135 | 3 |
MgV2O4 (mvc-12111) | 0.3983 | 0.100 | 3 |
Zn(FeO2)2 (mvc-15076) | 0.4063 | 0.218 | 3 |
Zn(CuO2)2 (mvc-5787) | 0.3752 | 0.161 | 3 |
MgTi2O4 (mvc-11138) | 0.4018 | 0.115 | 3 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.6665 | 0.027 | 4 |
Ca5Mn2(NiO6)2 (mvc-13112) | 0.6765 | 0.104 | 4 |
Na5Li3Ti5O14 (mp-761849) | 0.6480 | 0.041 | 4 |
Li3TiMn3O8 (mp-765898) | 0.7066 | 0.066 | 4 |
Na3Mn4(TeO6)2 (mp-565229) | 0.5464 | 0.000 | 4 |
Cr7Se8 (mp-696673) | 0.7433 | 0.065 | 2 |
V3S4 (mp-850014) | 0.7379 | 0.020 | 2 |
Yb3Se4 (mp-542601) | 0.7020 | 0.219 | 2 |
V3S4 (mp-1081) | 0.7148 | 0.020 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ag O |
Final Energy/Atom-4.4207 eV |
Corrected Energy-135.0155 eV
-135.0155 eV = -123.7788 eV (uncorrected energy) - 11.2366 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)