Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.384 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe2P3O10 + LiP(HO2)2 |
Band Gap4.066 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 1 0> | 309.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 247.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 185.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 260.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 123.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 309.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 174.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 260.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 185.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.4 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 95.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 247.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 185.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 261.0 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 244.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.5 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 230.2 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 292.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 242.7 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 309.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 309.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 309.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 309.5 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 292.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 173.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 337.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 185.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 236.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 236.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 309.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 258.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 281.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 260.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 247.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 261.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 309.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 173.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 309.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 247.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 161.8 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 309.5 |
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 |
---|---|---|---|
Co3P3O11 (mp-31610) | 0.5749 | 0.171 | 3 |
Fe3P3O11 (mp-540050) | 0.6341 | 0.037 | 3 |
MnSiO3 (mp-565815) | 0.5875 | 0.007 | 3 |
MnSiO3 (mp-19528) | 0.5980 | 0.007 | 3 |
Co3P3O11 (mp-585210) | 0.5902 | 0.171 | 3 |
Li4P5HO15 (mp-765567) | 0.5574 | 0.008 | 4 |
Li2Fe2Si5O13 (mp-761475) | 0.5213 | 0.034 | 4 |
Li2Cr3(P2O7)2 (mp-697855) | 0.5063 | 0.035 | 4 |
MgCr3(P2O7)2 (mvc-880) | 0.5467 | 0.538 | 4 |
ZnCu3(P2O7)2 (mvc-558) | 0.5288 | 0.052 | 4 |
Mn4Si3AsHO13 (mp-744991) | 0.4851 | 0.009 | 5 |
Mn6VSi5HO19 (mp-744654) | 0.4908 | 0.004 | 5 |
LiCrP2HO7 (mp-779952) | 0.4629 | 0.035 | 5 |
LiMnP2HO7 (mp-780113) | 0.4991 | 0.067 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.4194 | 0.710 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7308 | 0.046 | 6 |
K3Li5Al6Si10(O5F)6 (mp-735910) | 0.6779 | 0.453 | 6 |
KNaZr2Be(PO4)4 (mp-684950) | 0.6749 | 0.936 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6588 | 0.015 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6938 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P H O |
Final Energy/Atom-6.6705 eV |
Corrected Energy-350.7800 eV
-350.7800 eV = -320.1839 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 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)