Final Magnetic Moment1.016 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-2.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg4Nb2O9 + MgNb2O6 + CuO |
Band Gap0.127 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 296.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 251.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 219.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 282.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 282.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 345.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 219.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 282.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 282.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 219.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 314.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 157.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 219.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 241.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 345.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 282.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 345.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 345.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 219.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 282.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 251.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 282.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 282.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 219.9 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 157.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 219.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 157.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 251.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 314.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 219.9 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 219.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 219.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 157.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 94.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 219.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 157.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 219.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 314.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 345.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 251.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 157.1 |
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 |
---|---|---|---|
TiCrO3 (mp-769925) | 0.4615 | 0.119 | 3 |
Nb2Zn3O8 (mp-18575) | 0.4839 | 0.023 | 3 |
Li3Cu4F9 (mp-754095) | 0.4709 | 0.065 | 3 |
Li10Co4O9 (mp-773128) | 0.5196 | 0.071 | 3 |
Li2MnF5 (mp-762998) | 0.4847 | 0.054 | 3 |
Mg2Ta2CuO8 (mvc-2379) | 0.1420 | 0.073 | 4 |
Mg2Ta2CrO8 (mvc-2659) | 0.2289 | 0.485 | 4 |
Mg2Nb2AgO8 (mvc-3349) | 0.2899 | 0.075 | 4 |
Mg2Nb2CrO8 (mvc-415) | 0.2168 | 0.513 | 4 |
Nb2Zn2CuO8 (mvc-4) | 0.3291 | 0.062 | 4 |
V5O9 (mp-714932) | 0.6845 | 0.017 | 2 |
Ti4O7 (mp-12205) | 0.6802 | 0.005 | 2 |
V5O9 (mp-558587) | 0.7009 | 0.007 | 2 |
Ti4O7 (mp-558097) | 0.6815 | 0.005 | 2 |
V5O9 (mp-704305) | 0.6842 | 0.007 | 2 |
Li4MnNb2WO12 (mp-771475) | 0.6444 | 0.047 | 5 |
Li4MnV(WO6)2 (mp-761440) | 0.6426 | 0.050 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.6506 | 0.028 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6256 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Nb_pv Cu_pv O |
Final Energy/Atom-7.4373 eV |
Corrected Energy-204.6055 eV
-204.6055 eV = -193.3688 eV (uncorrected energy) - 11.2366 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)