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-2.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2S2O11 + VF4 + VOF3 + S(OF)2 + LiSO3F |
Band Gap1.140 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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> | 181.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 272.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 220.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 265.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 220.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 198.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 171.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 147.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 294.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 220.8 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 219.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 244.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 298.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 220.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 181.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.5 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 220.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 171.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 272.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 220.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 147.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 294.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 285.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 294.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.5 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 147.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 285.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 220.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 114.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 285.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 265.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 132.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 265.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 220.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 220.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 220.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 73.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 285.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 272.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 228.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 285.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 228.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 285.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 220.8 |
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 |
---|---|---|---|
P3W2O13 (mp-767436) | 0.6230 | 0.010 | 3 |
Mo2P3O13 (mp-705358) | 0.6364 | 0.027 | 3 |
P5(WO6)4 (mp-769437) | 0.6370 | 0.006 | 3 |
Mo2P3O13 (mp-540536) | 0.6253 | 0.009 | 3 |
FeP2O7 (mp-697733) | 0.6172 | 0.087 | 3 |
KNa2(PO3)3 (mp-17889) | 0.5836 | 0.004 | 4 |
Cs2GaP3O10 (mp-562504) | 0.5543 | 0.000 | 4 |
K2P2WO9 (mp-565694) | 0.5844 | 0.000 | 4 |
Na2Si(S2O7)3 (mp-1020159) | 0.5420 | 0.000 | 4 |
Na2Ge(S2O7)3 (mp-1020145) | 0.5120 | 0.000 | 4 |
Cr3O8 (mp-641815) | 0.7399 | 0.140 | 2 |
Cr3O8 (mp-715515) | 0.7341 | 0.140 | 2 |
Cr3O8 (mp-561779) | 0.7387 | 0.140 | 2 |
CsKMo4(P3O13)2 (mp-699557) | 0.6408 | 0.002 | 5 |
LiVSO4F3 (mp-769601) | 0.5252 | 0.051 | 5 |
LiVSO4F3 (mp-768092) | 0.5740 | 0.057 | 5 |
LiVSO4F3 (mp-769603) | 0.6023 | 0.048 | 5 |
SbP2SN3Cl10 (mp-648469) | 0.6525 | 0.044 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6042 | 0.030 | 6 |
RbScBP2HO9 (mp-23809) | 0.6624 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6886 | 0.000 | 6 |
RbGaBP2HO9 (mp-24761) | 0.6835 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6124 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv S O F |
Final Energy/Atom-5.8875 eV |
Corrected Energy-244.3436 eV
-244.3436 eV = -223.7252 eV (uncorrected energy) - 13.8905 eV (MP Anion Correction) - 6.7280 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)