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 OrderingAFM |
Formation Energy / Atom-2.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density5.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCr2O4 + MgWO4 + MgO + W |
Band Gap1.656 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 [146] |
HallR 3 |
Point Group1 |
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%)
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) | <0 0 1> | <0 0 1> | 300.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 303.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 138.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 254.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 346.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 115.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 72.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 151.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 323.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 23.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 277.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 207.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 227.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 207.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 207.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 250.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 216.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 369.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 369.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 161.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 92.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 300.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 69.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 72.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 75.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 125.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 127.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 207.8 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiBiO3 (mp-998527) | 0.2184 | 0.011 | 3 |
LiCuF3 (mp-758052) | 0.1495 | 0.012 | 3 |
LiFeF3 (mp-776185) | 0.2084 | 0.363 | 3 |
MnCoO3 (mp-24844) | 0.2218 | 0.000 | 3 |
NiPbO3 (mp-1078668) | 0.1871 | 0.000 | 3 |
Li3Ni(SbO3)4 (mp-849457) | 0.2378 | 0.065 | 4 |
Mg2TaWO6 (mvc-5863) | 0.2033 | 0.100 | 4 |
Mg2VWO6 (mvc-5881) | 0.1516 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.1560 | 0.031 | 4 |
Mg2TiWO6 (mvc-5939) | 0.2111 | 0.128 | 4 |
Fe2O3 (mp-777192) | 0.3224 | 0.732 | 2 |
V2O3 (mp-715514) | 0.3339 | 0.003 | 2 |
Rh2O3 (mp-613620) | 0.3283 | 0.024 | 2 |
Al2O3 (mp-776490) | 0.3269 | 0.048 | 2 |
V2O3 (mp-849288) | 0.3194 | 0.022 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.3066 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4359 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3887 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5626 | 0.031 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5245 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Cr_pv W_pv O |
Final Energy/Atom-7.0609 eV |
Corrected Energy-162.3362 eV
Uncorrected energy = -141.2182 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -162.3362 eV
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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)