Final Magnetic Moment6.000 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-2.597 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVP2O7 + LiFeP2O7 |
Band Gap1.509 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 [1] |
HallP 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 1> | <1 0 0> | 160.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 325.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 325.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 260.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 325.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 241.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 325.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 325.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 325.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 325.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 325.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 325.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 325.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 195.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 325.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 325.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 325.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 325.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 325.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 325.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 325.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 260.0 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 325.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 325.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 325.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 325.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 260.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 241.2 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 260.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 195.0 |
C (mp-48) | <1 0 1> | <1 -1 0> | 158.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 241.2 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 325.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 195.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 241.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 195.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 325.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 325.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 325.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 325.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 325.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 325.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 260.0 |
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) | 0.3469 | 0.023 | 3 |
Co5(P3O11)2 (mp-31617) | 0.3280 | 0.034 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.3809 | 0.038 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3097 | 0.082 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3445 | 0.038 | 3 |
Li2Fe3P9O28 (mp-762680) | 0.3509 | 0.051 | 4 |
LiVP2O7 (mp-18911) | 0.3342 | 0.033 | 4 |
LiFeP2O7 (mp-19294) | 0.3456 | 0.000 | 4 |
LiTiP2O7 (mp-26629) | 0.3158 | 0.055 | 4 |
LiCoP2O7 (mp-31535) | 0.3309 | 0.057 | 4 |
Cr19O48 (mp-850874) | 0.7285 | 0.097 | 2 |
LiVFe(P2O7)2 (mp-765161) | 0.0853 | 0.008 | 5 |
LiVFe(P2O7)2 (mp-765127) | 0.0743 | 0.008 | 5 |
LiVFe(P2O7)2 (mp-765166) | 0.0851 | 0.008 | 5 |
LiVCr(P2O7)2 (mp-765180) | 0.0623 | 0.010 | 5 |
LiVFe(P2O7)2 (mp-765179) | 0.0709 | 0.008 | 5 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.7302 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4943 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4944 | 0.330 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7388 | 0.000 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.7344 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5782 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv P O |
Final Energy/Atom-7.1755 eV |
Corrected Energy-659.7325 eV
-659.7325 eV = -602.7442 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 17.6600 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)