Final Magnetic Moment1.983 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-2.262 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P2O7 + LiPO3 |
Band Gap2.748 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 |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 276.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 247.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 125.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 159.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 276.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 289.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 239.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 202.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 276.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 92.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 277.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 233.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 164.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 279.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 155.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 359.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 292.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 199.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 199.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 279.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 289.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 184.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 277.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 233.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 173.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 173.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 233.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 247.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 247.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 209.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 292.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 311.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 276.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 359.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 289.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 319.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 334.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 319.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 202.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 359.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 233.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 279.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 319.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 277.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 247.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 119.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4707 | 0.020 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.4551 | 0.098 | 3 |
Co2P3O10 (mp-25658) | 0.4838 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.4856 | 0.277 | 3 |
Ni2P3O10 (mp-25610) | 0.4807 | 0.052 | 3 |
LiNi2P3O10 (mp-19667) | 0.0717 | 0.000 | 4 |
LiV2P3O10 (mp-32431) | 0.1403 | 0.030 | 4 |
LiMn2P3O10 (mp-32005) | 0.2009 | 0.002 | 4 |
NaCo2P3O10 (mp-763900) | 0.3260 | 0.007 | 4 |
LiFe2P3O10 (mp-31800) | 0.1343 | 0.314 | 4 |
Li2MnV(P2O7)2 (mp-778770) | 0.4371 | 0.172 | 5 |
Li2MnV(P2O7)2 (mp-850939) | 0.4155 | 0.013 | 5 |
Li2MnV(P2O7)2 (mp-764603) | 0.4348 | 0.097 | 5 |
Li2MnV(P2O7)2 (mp-774358) | 0.4325 | 0.130 | 5 |
Li4MnV3(P2O7)4 (mp-780005) | 0.4405 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6787 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6662 | 0.331 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.7411 | 0.075 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6537 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.7040 eV |
Corrected Energy-236.0707 eV
-236.0707 eV = -214.5289 eV (uncorrected energy) - 14.0458 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)