Final Magnetic Moment5.000 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-1.689 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.252 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. |
Density8.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW18O49 + W8O21 + MgWO4 + Cu |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 1 1> | 102.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 292.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 -1> | 296.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 102.3 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 237.0 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 237.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 216.9 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 59.2 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 296.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 250.8 |
GaAs (mp-2534) | <1 0 0> | <1 -1 -1> | 296.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.2 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 177.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 293.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 292.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 334.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 216.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 334.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 293.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 177.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 209.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 209.4 |
InAs (mp-20305) | <1 0 0> | <1 -1 -1> | 296.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.4 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 -1> | 296.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 296.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 250.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 144.6 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 296.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 250.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 334.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 289.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 216.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 125.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 217.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 293.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 167.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.6 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 296.2 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 297.4 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 289.2 |
SiC (mp-7631) | <1 0 0> | <1 -1 -1> | 237.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 292.6 |
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 |
---|---|---|---|
Li3CuF6 (mp-760812) | 0.2493 | 0.045 | 3 |
PrMn7O12 (mp-19354) | 0.2634 | 0.022 | 3 |
YCu7O12 (mvc-1832) | 0.2591 | 0.000 | 3 |
AlCu7O12 (mvc-1846) | 0.2825 | 0.209 | 3 |
PrMn7O12 (mp-567134) | 0.3037 | 0.022 | 3 |
MgV4(CuO4)3 (mvc-8325) | 0.1725 | 0.133 | 4 |
V4Zn(CuO4)3 (mvc-8331) | 0.1743 | 0.118 | 4 |
CaCu3(WO3)4 (mvc-8394) | 0.1478 | 0.167 | 4 |
AlV4(CuO4)3 (mvc-2181) | 0.1082 | 0.324 | 4 |
YV4(CuO4)3 (mvc-2177) | 0.1200 | 0.061 | 4 |
CaCr2Cu3(SbO6)2 (mp-510534) | 0.2583 | 0.060 | 5 |
CaNb2Ga2(CuO4)3 (mp-686705) | 0.2580 | 0.111 | 5 |
CaGa2Cu3(SbO6)2 (mp-41331) | 0.2631 | 0.080 | 5 |
NdTi3Fe(CuO4)3 (mp-690601) | 0.2218 | 0.046 | 5 |
NdTi3Fe(CuO4)3 (mp-39888) | 0.2228 | 0.046 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Cu_pv W_pv O |
Final Energy/Atom-6.6528 eV |
Corrected Energy-158.8866 eV
-158.8866 eV = -133.0551 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 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)