Final Magnetic Moment1.028 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-2.599 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + TiP2O7 |
Band Gap0.207 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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 206.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 194.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 170.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 235.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 198.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 242.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 324.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 283.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 291.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 194.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 331.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 294.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 152.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 58.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 265.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 242.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 170.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 194.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 206.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 246.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 331.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 283.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 229.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 242.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 194.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 324.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 283.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 291.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 235.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 283.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 194.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 291.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 339.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 206.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 340.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 324.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 265.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 194.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 339.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 206.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 145.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 227.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 294.7 |
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 |
---|---|---|---|
MnAsO4 (mp-543097) | 0.4806 | 0.031 | 3 |
MnCrO4 (mp-780641) | 0.4846 | 0.104 | 3 |
Co2P3O10 (mp-25658) | 0.4741 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.4841 | 0.277 | 3 |
Ni2P3O10 (mp-25610) | 0.4660 | 0.052 | 3 |
V3Cu(PO4)4 (mp-775334) | 0.1893 | 0.062 | 4 |
VCu3(PO4)4 (mp-775064) | 0.2199 | 0.059 | 4 |
NbCu(PO4)2 (mp-774802) | 0.2356 | 0.065 | 4 |
NbCu3(PO4)4 (mp-772046) | 0.1785 | 0.066 | 4 |
CrCu3(PO4)4 (mp-772002) | 0.2430 | 0.057 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.2828 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.2904 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.3073 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.2784 | 0.035 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.2885 | 0.033 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6658 | 0.003 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cu_pv P O |
Final Energy/Atom-7.3310 eV |
Corrected Energy-187.1811 eV
-187.1811 eV = -175.9444 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)