Final Magnetic Moment0.334 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2V2O7 + MgV4Cu3O14 |
Band Gap0.521 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 MauguinP2/c [13] |
Hall-P 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 252.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 246.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 168.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 132.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 172.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 252.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 252.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 123.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 252.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 252.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 132.7 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 123.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 258.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 258.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 84.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 252.5 |
TiO2 (mp-390) | <1 1 1> | <0 1 1> | 265.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 205.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 252.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 168.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 258.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 258.9 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 246.3 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 123.2 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 246.3 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 123.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 252.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 168.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 168.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 86.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 160.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 252.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 252.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 252.5 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 123.2 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 246.3 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 246.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 84.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 258.9 |
C (mp-48) | <1 1 1> | <0 1 1> | 132.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 246.3 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 246.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 86.3 |
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 |
---|---|---|---|
FeSiO3 (mp-650392) | 0.6272 | 0.821 | 3 |
MnSiO3 (mp-565815) | 0.6108 | 0.007 | 3 |
V4Si4O13 (mp-768099) | 0.7155 | 0.159 | 3 |
Cr4Si4O13 (mp-768078) | 0.7234 | 0.139 | 3 |
MnSiO3 (mp-19528) | 0.6156 | 0.007 | 3 |
CaCuSb2O7 (mvc-6237) | 0.4875 | 0.261 | 4 |
CaTa2CuO7 (mvc-6250) | 0.3078 | 0.161 | 4 |
CaCuW2O7 (mvc-6640) | 0.3338 | 0.247 | 4 |
CaCuMo2O7 (mvc-6898) | 0.5213 | 0.147 | 4 |
MgCr2CuO7 (mvc-6623) | 0.2517 | 1.208 | 4 |
Mn4Si3AsHO13 (mp-744991) | 0.6519 | 0.007 | 5 |
Mn6VSi5HO19 (mp-744654) | 0.7032 | 0.004 | 5 |
Ca2Fe2Si5HO15 (mp-743675) | 0.7201 | 0.103 | 5 |
LiFeP2HO7 (mp-850985) | 0.6881 | 0.061 | 5 |
K5Li3Ti8(AsO5)8 (mp-766047) | 0.6738 | 0.007 | 5 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6881 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Mg_pv V_pv Cu_pv O |
Final Energy/Atom-6.7930 eV |
Corrected Energy-497.5892 eV
Uncorrected energy = -448.3352 eV
Composition-based energy adjustment (-0.687 eV/atom x 42.0 atoms) = -28.8540 eV
Composition-based energy adjustment (-1.700 eV/atom x 12.0 atoms) = -20.4000 eV
Corrected energy = -497.5892 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)