Final Magnetic Moment2.000 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-2.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + LiVO2 |
Band Gap0.216 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 186.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 239.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 143.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 174.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 218.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 87.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 262.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 279.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 200.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 143.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 66.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 133.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 267.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 218.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 200.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 233.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 221.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 191.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 218.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 279.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 262.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 221.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 262.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 218.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 267.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 326.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 262.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 66.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 95.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 233.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 218.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 72.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 174.7 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 200.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 46.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 223.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 233.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 95.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 200.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 167.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 334.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 223.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 279.0 |
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 |
---|---|---|---|
Li3PO4 (mp-2878) | 0.3444 | 0.001 | 3 |
LiFeO2 (mp-850511) | 0.2748 | 0.080 | 3 |
Li3VO4 (mp-583094) | 0.3320 | 0.003 | 3 |
Ag3PS4 (mp-12459) | 0.3775 | 0.000 | 3 |
Li3PS4 (mp-1097036) | 0.3012 | 0.016 | 3 |
Li5Mn(SiO4)2 (mp-861554) | 0.2230 | 0.066 | 4 |
Li2SiNiO4 (mp-767302) | 0.2045 | 0.033 | 4 |
Li5Si2NiO8 (mp-767256) | 0.1193 | 0.045 | 4 |
Li5Fe(SiO4)2 (mp-767077) | 0.0947 | 0.014 | 4 |
Li5Ti(SiO4)2 (mp-760462) | 0.1276 | 0.065 | 4 |
CdP2 (mp-913) | 0.6099 | 0.000 | 2 |
SnN (mvc-13927) | 0.6375 | 0.301 | 2 |
ZnP2 (mp-680550) | 0.6200 | 0.190 | 2 |
ZnP2 (mp-1392) | 0.6360 | 0.004 | 2 |
CdP2 (mp-12112) | 0.6088 | 0.000 | 2 |
Si (mp-16220) | 0.5676 | 0.339 | 1 |
Si (mp-971661) | 0.6036 | 0.082 | 1 |
C (mp-1078845) | 0.7122 | 0.266 | 1 |
C (mp-1080826) | 0.7062 | 0.299 | 1 |
Si (mp-1095269) | 0.6265 | 0.096 | 1 |
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-6.6074 eV |
Corrected Energy-113.0185 eV
-113.0185 eV = -105.7182 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 1.6820 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)