Final Magnetic Moment1.005 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-2.167 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuPO4 + LiF |
Band Gap0.178 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 160.4 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 263.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 220.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 143.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 301.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 326.2 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 269.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 222.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.0 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 204.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 217.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 263.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 172.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 215.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 320.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 217.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 301.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 269.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 287.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 147.3 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 215.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 190.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 135.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 107.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 148.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 251.8 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 339.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 155.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 269.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 326.2 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 269.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 269.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 301.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 326.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 308.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 179.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 213.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 320.9 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 339.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 154.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 111.0 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 224.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 287.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 154.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 190.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 258.6 |
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 |
---|---|---|---|
Cr5(PO4)4 (mp-540446) | 0.5025 | 0.007 | 3 |
MgSiO3 (mp-557803) | 0.5150 | 0.031 | 3 |
MgSiO3 (mp-1020125) | 0.4978 | 0.029 | 3 |
MgSiO3 (mp-1020117) | 0.5234 | 0.029 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5125 | 0.007 | 3 |
Li3Mn2(PO4)3 (mp-850909) | 0.3942 | 0.057 | 4 |
LiCrP2O7 (mp-31670) | 0.4165 | 0.005 | 4 |
LiNiP2O7 (mp-32374) | 0.4150 | 0.075 | 4 |
LiNiP2O7 (mp-32396) | 0.4152 | 0.082 | 4 |
LiCrPO5 (mp-697762) | 0.4080 | 0.107 | 4 |
Li8NbNi3(PO4)6 (mp-765344) | 0.4595 | 0.095 | 5 |
LiCoPO4F (mp-25487) | 0.4194 | 0.012 | 5 |
LiCrPO4F (mp-25501) | 0.4353 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.3436 | 0.000 | 5 |
LiNiPO4F (mp-504104) | 0.3205 | 0.099 | 5 |
Li2MnVP2(O4F)2 (mp-777226) | 0.4163 | 0.029 | 6 |
Li2MnVP2(O4F)2 (mp-776788) | 0.3548 | 0.185 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.4288 | 0.200 | 6 |
Li2MnVP2(O4F)2 (mp-777194) | 0.4260 | 0.142 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.4192 | 0.024 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6967 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O F |
Final Energy/Atom-5.8950 eV |
Corrected Energy-99.9375 eV
-99.9375 eV = -94.3192 eV (uncorrected energy) - 5.6183 eV (MP Anion 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)