Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + BiPO4 + O2 |
Band Gap0.557 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 -1> | 125.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 227.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 303.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 303.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 251.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 251.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 114.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 169.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 303.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 265.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 303.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 251.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 256.6 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 303.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.5 |
MgO (mp-1265) | <1 0 0> | <1 1 -1> | 125.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 229.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 114.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 200.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 267.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 66.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 169.7 |
PbS (mp-21276) | <1 0 0> | <1 1 -1> | 251.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 303.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 200.5 |
InP (mp-20351) | <1 0 0> | <1 1 -1> | 251.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 169.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 -1> | 303.9 |
Ni (mp-23) | <1 0 0> | <0 1 -1> | 303.9 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 84.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 267.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 -1 0> | 228.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 -1 0> | 304.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 303.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 303.1 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 229.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 227.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 227.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 251.2 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.4289 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.4306 | 0.001 | 3 |
Ni7(PO4)6 (mp-32385) | 0.4425 | 0.058 | 3 |
Cr3(P2O7)2 (mp-540180) | 0.4483 | 0.038 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.4476 | 0.038 | 3 |
LiMn(SO4)2 (mp-774039) | 0.2948 | 0.017 | 4 |
LiCr(SO4)2 (mp-861585) | 0.3158 | 0.023 | 4 |
LiMo2(PO4)3 (mp-697773) | 0.3271 | 0.078 | 4 |
LiNi(SO4)2 (mp-775498) | 0.2917 | 0.043 | 4 |
LiMn2(SO4)3 (mp-770484) | 0.3018 | 0.004 | 4 |
CrO2 (mvc-11581) | 0.7061 | 0.166 | 2 |
Cr19O48 (mp-850874) | 0.7049 | 0.097 | 2 |
Cr5O12 (mp-19575) | 0.5137 | 0.025 | 2 |
VO2 (mvc-6918) | 0.6517 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6488 | 0.281 | 2 |
LiMgCr3(SO4)6 (mp-769554) | 0.3337 | 0.227 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.3178 | 0.010 | 5 |
LiCr3Ni(SO4)6 (mp-767547) | 0.3222 | 0.008 | 5 |
Li2ZnCr3(SO4)6 (mp-774007) | 0.3445 | 0.025 | 5 |
Li2Cr3Ni(SO4)6 (mp-772687) | 0.3303 | 0.028 | 5 |
LiMnVP2(HO5)2 (mp-765074) | 0.5581 | 0.040 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.3565 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5202 | 0.011 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4387 | 0.330 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.5388 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6447 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi P O |
Final Energy/Atom-6.5810 eV |
Corrected Energy-253.7703 eV
-253.7703 eV = -236.9153 eV (uncorrected energy) - 16.8550 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)