Final Magnetic Moment0.001 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-2.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Li2Si2O5 |
Band Gap1.851 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 228.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 285.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 55.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 199.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 228.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 234.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 332.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 249.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 66.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 348.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 195.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 307.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 234.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 249.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 332.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 312.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 342.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 195.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 66.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 348.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 298.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 251.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 312.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 139.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 335.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 195.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 66.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 120.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 363.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 195.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 156.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 195.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 199.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 332.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 156.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 228.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 195.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 139.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 120.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 60.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 249.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 199.4 |
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 |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.1714 | 0.083 | 3 |
Mg2SiO4 (mp-2895) | 0.2130 | 0.000 | 3 |
Cd2GeO4 (mp-3917) | 0.2112 | 0.000 | 3 |
Co2SiO4 (mp-555558) | 0.1921 | 0.617 | 3 |
Fe2SiO4 (mp-510587) | 0.1902 | 0.000 | 3 |
LiScSiO4 (mp-6224) | 0.1416 | 0.000 | 4 |
LiCrSiO4 (mp-763610) | 0.1243 | 0.018 | 4 |
LiMgAsO4 (mp-8870) | 0.1671 | 0.001 | 4 |
LiMnAsO4 (mp-25044) | 0.1647 | 0.000 | 4 |
LiFeSiO4 (mp-863851) | 0.1514 | 0.021 | 4 |
Fe3O4 (mp-715491) | 0.5509 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.5569 | 0.288 | 2 |
Mn3N4 (mp-1080204) | 0.4858 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4105 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5331 | 0.060 | 2 |
Li4CuNi3(PO4)4 (mp-767664) | 0.2988 | 0.014 | 5 |
Li2CoNi(PO4)2 (mp-761996) | 0.2760 | 0.016 | 5 |
Li4CoNi3(PO4)4 (mp-853138) | 0.2907 | 0.013 | 5 |
Li2CoCu(PO4)2 (mp-769707) | 0.2957 | 0.041 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.2933 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.3420 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3392 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3392 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3411 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.3419 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.2973 eV |
Corrected Energy-222.2892 eV
-222.2892 eV = -204.3246 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7280 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)