Final Magnetic Moment0.003 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-1.983 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.512 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + FePO4 |
Band Gap1.537 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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.
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 1> | 196.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 262.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 138.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 294.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 208.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 242.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 173.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 312.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 215.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 347.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 215.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 215.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 277.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 138.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 143.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 277.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 242.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 242.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 277.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 242.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 208.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 242.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 104.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 242.4 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 242.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 242.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 242.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 222.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 222.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 277.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 277.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 173.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 173.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 327.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 277.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 104.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 215.8 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 277.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 277.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 161.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 333.4 |
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 |
---|---|---|---|
CuPO3 (mp-766856) | 0.6042 | 0.090 | 3 |
LiPO3 (mp-557189) | 0.5409 | 0.001 | 3 |
Zn3(PO4)2 (mp-557920) | 0.4115 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.5243 | 0.104 | 3 |
Li4P2O7 (mp-1020666) | 0.5472 | 0.620 | 3 |
Li2Ni(PO4)2 (mp-705031) | 0.2727 | 0.196 | 4 |
LiFe2(PO4)2 (mp-767831) | 0.3076 | 0.031 | 4 |
LiCo2(PO4)2 (mp-767242) | 0.3178 | 0.035 | 4 |
LiFe2(PO4)2 (mp-767221) | 0.3102 | 0.200 | 4 |
Li2Fe(PO4)2 (mp-697849) | 0.3100 | 0.278 | 4 |
CeSe2 (mp-1080359) | 0.6435 | 0.507 | 2 |
Na8Be3Si9(ClO12)2 (mp-40201) | 0.7437 | 0.037 | 5 |
KLiZnP2O7 (mp-554164) | 0.5312 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6956 | 0.003 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6552 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.6760 | 0.000 | 5 |
ZnBP2H4NO8 (mp-24657) | 0.7374 | 0.000 | 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-6.4584 eV |
Corrected Energy-190.0873 eV
-190.0873 eV = -167.9187 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)