Final Magnetic Moment0.494 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.195 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3(P2O7)2 + LiFeP2O7 + Li4P2O7 |
Band Gap0.070 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 [1] |
HallP 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 152.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 286.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 109.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 286.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 286.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 286.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 286.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 259.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 286.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 218.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 213.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 159.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 286.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 213.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 259.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 109.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 286.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 218.6 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 129.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 109.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 286.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 218.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 286.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 218.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 109.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 159.1 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 259.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 286.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 259.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 129.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 109.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 109.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 259.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 191.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 129.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 109.3 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 1> | 167.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 191.2 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 159.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 286.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 213.3 |
C (mp-48) | <1 0 1> | <1 0 -1> | 159.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 286.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 -1> | 159.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2CoO7 (mvc-11380) | 0.6288 | 0.158 | 3 |
Ta2CoO7 (mvc-7566) | 0.6835 | 0.331 | 3 |
CoTe2O7 (mvc-7611) | 0.6130 | 0.343 | 3 |
Co3(AsO4)2 (mp-690538) | 0.6868 | 0.224 | 3 |
Co3(PO4)4 (mp-585353) | 0.6704 | 0.169 | 3 |
LiFeP2O7 (mp-850177) | 0.2181 | 0.205 | 4 |
LiMnP2O7 (mp-849692) | 0.2772 | 0.064 | 4 |
LiFeP2O7 (mp-849550) | 0.2758 | 0.278 | 4 |
LiFeP2O7 (mp-849415) | 0.2701 | 0.214 | 4 |
LiMnP2O7 (mp-777143) | 0.3027 | 0.201 | 4 |
Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.6114 | 0.118 | 5 |
Li2Cr2P4H3O16 (mp-763238) | 0.6202 | 0.046 | 5 |
Li2Fe2P4H3O16 (mp-763237) | 0.6712 | 0.055 | 5 |
LiCrPO4F (mp-776662) | 0.6686 | 0.238 | 5 |
LiCoPO4F (mp-776411) | 0.6140 | 0.112 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6915 | 0.738 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.7120 eV |
Corrected Energy-665.2704 eV
-665.2704 eV = -604.0781 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 21.8640 eV (MP Advanced Correction)
|
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)