Final Magnetic Moment1.979 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-2.781 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + VO2 + Li3VO4 + SiO2 |
Band Gap1.562 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 173.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 132.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 221.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 260.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 223.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 86.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 310.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 132.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 354.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 310.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 173.6 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 223.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 260.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 310.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 88.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 223.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 221.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 223.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 127.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 147.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 310.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 132.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 74.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 221.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 310.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 310.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 354.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 310.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 260.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 223.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 260.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 223.9 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 127.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 298.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 310.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 221.6 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 149.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 119.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 260.4 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 127.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 173.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 310.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 238.6 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.5382 | 0.018 | 3 |
Mg17(SiO3)16 (mp-757674) | 0.5151 | 0.091 | 3 |
YWN3 (mp-989615) | 0.5399 | 0.000 | 3 |
Li3V5O12 (mp-777675) | 0.5446 | 0.076 | 3 |
MgSiO3 (mp-5026) | 0.5372 | 0.007 | 3 |
Li2Mn2Si2O9 (mp-780790) | 0.3550 | 0.084 | 4 |
Li2Fe2Si2O9 (mp-762775) | 0.3173 | 0.115 | 4 |
Li2Cr2Si2O9 (mp-762523) | 0.3721 | 0.085 | 4 |
LiCo(SiO3)2 (mp-767356) | 0.4802 | 0.063 | 4 |
CaAl2SiO6 (mp-1019583) | 0.4790 | 0.049 | 4 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4741 | 0.009 | 5 |
Na3Li2Fe5(SiO3)10 (mp-775329) | 0.4941 | 0.008 | 5 |
Li8ScFe7(SiO3)16 (mp-775203) | 0.5140 | 0.005 | 5 |
NaLi3Fe4(SiO3)8 (mp-775132) | 0.5131 | 0.009 | 5 |
NaLi3Fe4(SiO3)8 (mp-775021) | 0.5227 | 0.009 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6405 | 0.081 | 6 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.6727 | 0.007 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.6612 | 0.006 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.6657 | 0.000 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6677 | 0.513 | 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-7.2936 eV |
Corrected Energy-476.3516 eV
-476.3516 eV = -437.6131 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 13.4560 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)