Final Magnetic Moment1.000 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-2.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 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. |
Density8.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2WO6 + MgWO4 + MgO + W |
Band Gap1.927 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 218.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 157.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 157.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 133.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 270.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 322.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 64.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 46.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 157.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 234.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 218.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 139.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.6 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 322.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 64.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 71.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 46.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 64.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 56.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 234.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 232.1 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 257.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 133.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 56.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 234.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 257.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 143.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 89.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 223.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 185.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 133.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 94.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 322.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 252.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 234.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 232.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 185.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 273.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 178.5 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 193.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 46.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 223.1 |
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 |
---|---|---|---|
CaBiO3 (mvc-3850) | 0.2465 | 0.016 | 3 |
PrLuO3 (mp-21872) | 0.2509 | 0.013 | 3 |
LaLuO3 (mp-22220) | 0.2513 | 0.011 | 3 |
NiBiO3 (mp-25096) | 0.2039 | 0.032 | 3 |
NaMnF3 (mp-616258) | 0.2545 | 0.000 | 3 |
PrMg(SnO3)2 (mvc-9297) | 0.1166 | 0.229 | 4 |
PrMg(MoO3)2 (mvc-9392) | 0.0461 | 0.098 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.1606 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.1679 | 0.000 | 4 |
CaHo(SnO3)2 (mvc-9946) | 0.1735 | 0.129 | 4 |
Al2O3 (mp-642363) | 0.6445 | 0.280 | 2 |
V3O5 (mp-542441) | 0.6743 | 0.029 | 2 |
Mn5O8 (mp-18922) | 0.6096 | 0.009 | 2 |
Ti4O7 (mp-12205) | 0.6749 | 0.007 | 2 |
Mn5O8 (mp-715008) | 0.6092 | 0.009 | 2 |
LaMgFeMoO6 (mvc-9019) | 0.2481 | 0.285 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2197 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2067 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.1903 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.1957 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Pr_3 Mg_pv W_pv O |
Final Energy/Atom-7.3249 eV |
Corrected Energy-172.4938 eV
Uncorrected energy = -146.4978 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -172.4938 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)