Final Magnetic Moment9.000 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-2.454 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + FePO4 |
Band Gap1.417 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 [4] |
HallP 2yb |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 255.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 283.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 266.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 319.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 266.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 179.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 287.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 191.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 143.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 143.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 88.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 255.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 319.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 322.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 266.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 264.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 283.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 358.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 251.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 322.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 251.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 211.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 179.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 107.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 191.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 212.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 264.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 238.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 191.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 255.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 212.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 238.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 211.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 107.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 191.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 255.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 238.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 211.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 358.7 |
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 |
---|---|---|---|
CuPO3 (mp-766856) | 0.5818 | 0.106 | 3 |
LiPO3 (mp-557189) | 0.5660 | 0.001 | 3 |
Zn3(PO4)2 (mp-557920) | 0.6017 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.4055 | 0.104 | 3 |
Cu5(Si2O7)2 (mp-25205) | 0.6204 | 0.115 | 3 |
LiMn2(PO4)2 (mp-767855) | 0.3642 | 0.058 | 4 |
LiFe2(PO4)2 (mp-767831) | 0.4004 | 0.031 | 4 |
LiFe2(PO4)2 (mp-767225) | 0.3732 | 0.032 | 4 |
LiFe2(PO4)2 (mp-767221) | 0.2609 | 0.047 | 4 |
Li2Fe(PO4)2 (mp-31815) | 0.3712 | 0.106 | 4 |
CeSe2 (mp-1080359) | 0.7310 | 0.507 | 2 |
Zn2P2HNO8 (mp-707891) | 0.6628 | 0.447 | 5 |
KLiZnP2O7 (mp-554164) | 0.6149 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6662 | 0.003 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6757 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.6340 | 0.000 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.7482 | 0.215 | 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-6.9288 eV |
Corrected Energy-202.3174 eV
-202.3174 eV = -180.1488 eV (uncorrected energy) - 11.2366 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)