Final Magnetic Moment2.000 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-2.350 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + LiPO3 |
Band Gap1.101 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 127.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 162.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 214.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 81.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 122.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 113.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 278.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 127.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 107.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 227.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 81.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 241.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 139.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 325.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 214.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 122.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 113.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 325.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 325.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 278.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 255.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.2 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 255.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 161.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 203.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 241.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 325.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 325.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 284.6 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 214.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 203.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 241.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 80.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 244.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 284.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 227.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 203.3 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 255.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 278.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 139.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.6 |
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 |
---|---|---|---|
Cu4(PO4)3 (mp-673151) | 0.4517 | 0.038 | 3 |
Na2Ge2O5 (mp-772769) | 0.3582 | 0.022 | 3 |
Na2Si2O5 (mp-554383) | 0.4545 | 0.003 | 3 |
CuMoO4 (mvc-10504) | 0.4926 | 0.065 | 3 |
MnPO4 (mp-694537) | 0.4936 | 0.022 | 3 |
LiMnP2O7 (mp-850138) | 0.3413 | 0.060 | 4 |
LiFeP2O7 (mp-762669) | 0.3427 | 0.056 | 4 |
LiMnP2O7 (mp-32022) | 0.3513 | 0.020 | 4 |
ZnP2WO7 (mvc-6997) | 0.3330 | 0.325 | 4 |
LiCrPO5 (mp-761421) | 0.3611 | 0.074 | 4 |
CrN2 (mp-1016069) | 0.7140 | 0.474 | 2 |
BaZn2As3HO11 (mp-758313) | 0.6942 | 0.011 | 5 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.7276 | 0.004 | 5 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.7215 | 0.268 | 5 |
KNaFe(Si2O5)2 (mp-19130) | 0.6420 | 0.000 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.6228 | 0.000 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.7396 | 0.215 | 6 |
NaCaMgAl(SiO3)4 (mp-720244) | 0.7440 | 0.312 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.6856 eV |
Corrected Energy-321.3283 eV
-321.3283 eV = -294.1682 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)