Final Magnetic Moment8.000 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-2.490 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + Li2FeP2O7 + LiPO3 + Fe2P2O7 |
Band Gap4.089 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 280.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 258.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 140.3 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 331.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 210.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 376.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 318.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.1 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 258.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 254.9 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 189.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 352.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 352.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 258.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 318.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 282.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 376.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.6 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 323.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 254.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 331.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 352.6 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 198.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 320.0 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 252.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 331.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 211.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 191.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 235.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 254.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 256.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 258.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 211.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 191.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 254.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 280.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 -1> | 189.3 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 217.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 211.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 117.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 305.6 |
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 |
---|---|---|---|
GePbO3 (mp-553898) | 0.6546 | 0.038 | 3 |
SnGeO3 (mp-769144) | 0.7371 | 0.017 | 3 |
NaP(HO2)2 (mp-24109) | 0.6304 | 0.000 | 4 |
Na2P2H2O7 (mp-698063) | 0.6906 | 0.000 | 4 |
LiFeP2H5O9 (mp-850377) | 0.7489 | 0.124 | 5 |
LiCr3P3(HO6)2 (mp-780498) | 0.7449 | 0.046 | 5 |
Li3Mn2P4HO14 (mp-780148) | 0.4374 | 0.050 | 5 |
Li3Cr2P4HO14 (mp-767354) | 0.5060 | 0.057 | 5 |
Na2ZnGe2(HO2)4 (mp-699457) | 0.7275 | 0.001 | 5 |
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-6.7208 eV |
Corrected Energy-176.5963 eV
-176.5963 eV = -161.2983 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 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)