Final Magnetic Moment1.001 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-2.202 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.524 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 185.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 232.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 143.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 142.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 213.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 331.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 331.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 199.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 232.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 142.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 66.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 170.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 189.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 325.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 331.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 199.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 286.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 213.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 284.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 256.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 139.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 189.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 256.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 189.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 213.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 265.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 213.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 71.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 331.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 66.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 170.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 199.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 199.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 232.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 71.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 66.3 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 85.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 232.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 325.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 232.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 265.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 265.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 268.8 |
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 |
---|---|---|---|
VCrO5 (mp-773345) | 0.2885 | 0.094 | 3 |
MoPO5 (mp-540138) | 0.3151 | 0.108 | 3 |
NbPO5 (mp-772125) | 0.2294 | 0.021 | 3 |
MoPO5 (mp-694352) | 0.3614 | 0.108 | 3 |
MoPO5 (mp-540236) | 0.3143 | 0.000 | 3 |
MgCr3(SO4)6 (mp-772325) | 0.4900 | 0.293 | 4 |
MgCr7(SO4)12 (mp-777486) | 0.4865 | 0.125 | 4 |
Cr3Ni(SO4)6 (mp-776858) | 0.4756 | 0.004 | 4 |
ZnCr3(SO4)6 (mvc-16353) | 0.4771 | 0.006 | 4 |
MgCr3(SO4)6 (mvc-16581) | 0.4770 | 0.393 | 4 |
Cr5O12 (mp-773920) | 0.7385 | 0.000 | 2 |
V5O12 (mp-778252) | 0.6917 | 0.024 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5573 | 0.126 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.6089 | 0.002 | 5 |
V3CrSb2(PO4)6 (mp-765776) | 0.6137 | 0.074 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5810 | 0.180 | 5 |
Ti3CrSb2(PO4)6 (mp-778268) | 0.6078 | 0.096 | 5 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7241 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv S O |
Final Energy/Atom-6.7876 eV |
Corrected Energy-212.6043 eV
Uncorrected energy = -190.0523 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -212.6043 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)