Final Magnetic Moment0.317 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-2.811 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5(PO5)4 + TiO2 + ZnP2 + Zn3(PO4)2 |
Band Gap0.000 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/m [11] |
Hall-P 2yb |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 202.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 270.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 345.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 280.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 318.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 246.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 229.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 67.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 76.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 238.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 208.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.5 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 229.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 220.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 270.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 345.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 345.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 90.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 67.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 345.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 270.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 187.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 270.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 246.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 180.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 246.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 238.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 270.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 270.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 270.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 345.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 98.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 98.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 345.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 280.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 318.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 280.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 180.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 49.3 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 280.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 238.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 135.0 |
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 |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.5294 | 0.009 | 3 |
CuReO4 (mp-768878) | 0.5335 | 0.023 | 3 |
ZnMoO4 (mp-25085) | 0.5547 | 0.000 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.5503 | 0.000 | 3 |
Fe5(PO4)4 (mp-540432) | 0.5451 | 0.139 | 3 |
LiTi3P3O13 (mp-1012865) | 0.1322 | 0.065 | 4 |
LiCr3P3O13 (mp-1012789) | 0.3092 | 0.162 | 4 |
MgTi3P3O13 (mvc-10233) | 0.3201 | 0.123 | 4 |
V3ZnP3O13 (mvc-10544) | 0.3225 | 0.056 | 4 |
LiFe3P3O13 (mp-1013899) | 0.2433 | 0.363 | 4 |
LiVP2HO8 (mp-780110) | 0.5711 | 0.100 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.4841 | 2.323 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.5021 | 0.000 | 5 |
LiVP2HO8 (mp-781014) | 0.5919 | 0.079 | 5 |
Li3V2P4(HO8)2 (mp-776714) | 0.5947 | 0.000 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.6043 | 0.026 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.5993 | 0.152 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.6098 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.6049 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.6048 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn P O |
Final Energy/Atom-7.6303 eV |
Corrected Energy-323.0734 eV
Uncorrected energy = -305.2114 eV
Composition-based energy adjustment (-0.687 eV/atom x 26.0 atoms) = -17.8620 eV
Corrected energy = -323.0734 eV
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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)