Final Magnetic Moment3.019 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-2.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + LiP(HO2)2 + VP2 + PH3O4 + H2O |
Band Gap2.727 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 [2] |
Hall-P 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 228.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 339.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 152.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 312.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 290.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 251.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 189.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 270.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 187.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 139.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 193.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 209.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 228.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 270.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 242.3 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 218.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 331.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 152.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 326.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 205.9 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 270.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 228.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 260.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 279.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 242.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 242.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 193.9 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 279.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.8 |
Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 181.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 279.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 228.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 251.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 314.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 193.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 331.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 187.3 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 -1> | 272.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 279.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 260.8 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 209.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 331.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 284.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 236.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 236.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 260.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V(SiO3)2 (mp-767338) | 0.7041 | 0.093 | 3 |
As3(HO2)5 (mp-27404) | 0.6295 | 0.000 | 3 |
Ni2P2O9 (mvc-9066) | 0.6910 | 0.367 | 3 |
Fe2P2O9 (mvc-10164) | 0.7194 | 0.335 | 3 |
Cr2P2O9 (mvc-10120) | 0.7042 | 0.194 | 3 |
CrH15S2O15 (mp-744264) | 0.5856 | 0.000 | 4 |
H7SIO10 (mp-849800) | 0.6064 | 0.021 | 4 |
FeH12(SO7)2 (mp-770576) | 0.5633 | 0.127 | 4 |
H7SIO10 (mp-766881) | 0.6117 | 0.021 | 4 |
AlP2H5O9 (mp-721876) | 0.5739 | 0.016 | 4 |
LiMnH8(SO6)2 (mp-850903) | 0.4856 | 0.096 | 5 |
LiFeH12(SO7)2 (mp-780157) | 0.4733 | 0.086 | 5 |
K2NiP4(HO2)8 (mp-764404) | 0.4294 | 0.000 | 5 |
CrH10SNO10 (mp-745120) | 0.4753 | 0.077 | 5 |
K2ZnP4(HO2)8 (mp-757470) | 0.4056 | 0.010 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7068 | 0.451 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6623 | 0.014 | 6 |
K2FePH5(CO5)2 (mp-604118) | 0.7209 | 0.119 | 6 |
CsKTeH6SO10 (mp-559375) | 0.6750 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.7491 | 0.072 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6819 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P H O |
Final Energy/Atom-6.2297 eV |
Corrected Energy-206.0397 eV
-206.0397 eV = -193.1210 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)
|
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)