Final Magnetic Moment0.999 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-2.726 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Si(NiO2)2 + SiO2 + O2 |
Band Gap1.435 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 323.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 283.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 171.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 246.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 177.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 202.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 118.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 59.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 284.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 283.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 242.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 308.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 323.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 177.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 202.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 246.6 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 296.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 257.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 257.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 202.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 284.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 308.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 177.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 323.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 171.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 161.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 246.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 121.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 202.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 283.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 283.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 283.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 242.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 242.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 185.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 202.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 308.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 185.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 296.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 283.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 283.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 284.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 202.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 85.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
P4N6O (mp-28950) | 0.4347 | 0.000 | 3 |
P4N6O (mp-531317) | 0.5462 | 0.011 | 3 |
LiAl(Si2O5)2 (mp-6442) | 0.2097 | 0.000 | 4 |
LiFe(Si2O5)2 (mp-861468) | 0.0945 | 0.114 | 4 |
LiFe(SiO3)2 (mp-863885) | 0.4780 | 0.071 | 4 |
LiFe2(SiO4)2 (mp-780871) | 0.5692 | 0.115 | 4 |
LiTi(Si2O5)2 (mp-757716) | 0.1283 | 0.057 | 4 |
P3N5 (mp-567907) | 0.4329 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Si Ni_pv O |
Final Energy/Atom-7.0815 eV |
Corrected Energy-244.9829 eV
-244.9829 eV = -226.6091 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.3280 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)