Final Magnetic Moment0.000 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-2.694 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 |
Band Gap2.117 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 205.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 156.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 122.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 262.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 203.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 229.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 327.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 295.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 81.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 203.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 229.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 300.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 262.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 175.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 268.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 203.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 273.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 229.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 295.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 261.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 229.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 87.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 162.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 327.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 209.2 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 273.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 229.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 262.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 175.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 203.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 313.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 360.6 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 60.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 58.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 240.0 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 205.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 360.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 229.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 229.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 262.2 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 240.0 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.3697 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4152 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3088 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4142 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3834 | 0.366 | 3 |
LiCrP2O7 (mp-19103) | 0.1215 | 0.075 | 4 |
LiFeP2O7 (mp-19294) | 0.0799 | 0.166 | 4 |
LiScP2O7 (mp-10517) | 0.1189 | 0.000 | 4 |
LiTiP2O7 (mp-26629) | 0.1494 | 0.055 | 4 |
LiCoP2O7 (mp-31535) | 0.1589 | 0.057 | 4 |
Li2VFe(P2O7)2 (mp-764318) | 0.0977 | 0.000 | 5 |
Li2VFe(P2O7)2 (mp-764299) | 0.0808 | 0.000 | 5 |
Li2MnV(P2O7)2 (mp-779885) | 0.0964 | 0.181 | 5 |
Li2VFe(P2O7)2 (mp-763852) | 0.0850 | 0.094 | 5 |
Li2MnV(P2O7)2 (mp-764603) | 0.0861 | 0.097 | 5 |
InBP2H5NO9 (mp-752709) | 0.7416 | 0.000 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.7352 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5464 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4975 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7366 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5498 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.2268 eV |
Corrected Energy-172.1850 eV
-172.1850 eV = -158.9889 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3640 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)