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 OrderingAFM |
Formation Energy / Atom-2.795 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + V2O3 |
Band Gap2.265 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.
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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> | <0 0 1> | 178.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 237.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 284.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 258.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 267.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 345.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 118.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 284.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 288.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 243.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 118.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 213.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 259.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 208.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 71.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 267.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 345.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 243.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 297.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 259.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 237.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 345.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 247.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 237.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 230.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 259.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 284.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 327.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 89.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 193.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 193.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 322.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 89.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 230.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 89.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 193.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 193.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 258.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 243.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 237.8 |
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 |
---|---|---|---|
Mg2SiO4 (mp-2895) | 0.3684 | 0.000 | 3 |
Mg2SiO4 (mp-554396) | 0.3632 | 0.223 | 3 |
Co2SiO4 (mp-555558) | 0.3484 | 0.617 | 3 |
Mg2SiO4 (mp-560321) | 0.3574 | 0.169 | 3 |
Mn2BeO4 (mp-770881) | 0.3147 | 0.039 | 3 |
MgAlBO4 (mp-8376) | 0.2912 | 0.000 | 4 |
LiCrSiO4 (mp-850469) | 0.1219 | 0.061 | 4 |
CaMgGeO4 (mp-558362) | 0.2466 | 0.000 | 4 |
LiCoSiO4 (mp-762860) | 0.2849 | 0.100 | 4 |
LiMnSiO4 (mp-780825) | 0.2971 | 0.073 | 4 |
Si3N4 (mp-641539) | 0.5282 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5117 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5768 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4991 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.5844 | 0.060 | 2 |
Li4Cr3Fe2Sb3O16 (mp-773763) | 0.4192 | 4.951 | 5 |
Li4Cr3Ni2Sb3O16 (mp-769736) | 0.4168 | 0.071 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.4049 | 0.150 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.4012 | 0.038 | 5 |
Li4Fe3Sn3(TeO8)2 (mp-775074) | 0.4129 | 0.221 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.5227 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5257 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5246 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5256 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5277 | 0.466 | 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-7.3256 eV |
Corrected Energy-222.9088 eV
Uncorrected energy = -205.1168 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -222.9088 eV
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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)