Final Magnetic Moment1.000 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-2.450 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + LiPO3 + W |
Band Gap3.733 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 109.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 301.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 273.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 337.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 258.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 269.7 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 213.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 344.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 185.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 215.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 215.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 185.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 215.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 273.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 211.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 218.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 273.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 236.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 61.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 301.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 273.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 269.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 134.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 258.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 236.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 236.0 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 277.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 303.5 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 185.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 303.5 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 236.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 247.0 |
BN (mp-984) | <1 0 1> | <0 1 1> | 164.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 129.1 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 218.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 301.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 61.8 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.4760 | 0.020 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.4163 | 0.098 | 3 |
MgSiO3 (mp-1020123) | 0.4630 | 0.039 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4373 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4580 | 0.366 | 3 |
LiInP2O7 (mp-8491) | 0.1184 | 0.000 | 4 |
LiNbP2O7 (mp-863403) | 0.1199 | 0.166 | 4 |
Li3Mn2(P2O7)2 (mp-781754) | 0.2741 | 0.003 | 4 |
LiMoP2O7 (mp-18987) | 0.1187 | 0.052 | 4 |
LiScP2O7 (mp-10517) | 0.2447 | 0.000 | 4 |
Li4MnV3(P2O7)4 (mp-774458) | 0.2358 | 0.000 | 5 |
Li2MnV(P2O7)2 (mp-779869) | 0.2390 | 0.165 | 5 |
Li2VFe(P2O7)2 (mp-763861) | 0.2405 | 0.161 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.2330 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.2138 | 0.018 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.7283 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.7270 | 0.045 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5745 | 0.003 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5275 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.7314 | 0.046 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5916 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O |
Final Energy/Atom-7.0921 eV |
Corrected Energy-174.5195 eV
Uncorrected energy = -156.0255 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -174.5195 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)