Final Magnetic Moment4.000 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-2.718 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Si(NiO2)2 + SiO2 |
Band Gap3.607 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 223.2 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 228.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 223.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 274.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 262.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 274.0 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 169.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 205.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 150.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 273.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 223.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 54.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 274.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 273.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 223.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 214.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 274.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 262.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 262.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 225.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 274.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 223.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 300.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 230.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 138.5 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 254.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 230.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 273.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 273.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 328.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 225.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 263.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 274.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 175.8 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 262.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 257.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 274.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 273.7 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 262.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 225.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 223.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.9 |
CdTe (mp-406) | <1 1 0> | <1 -1 0> | 254.9 |
TeO2 (mp-2125) | <0 1 1> | <1 -1 1> | 228.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 0> | 254.9 |
MgO (mp-1265) | <1 0 0> | <1 -1 0> | 254.9 |
MgO (mp-1265) | <1 1 0> | <1 -1 1> | 228.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 262.3 |
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 |
---|---|---|---|
Mn4Si4O13 (mp-767874) | 0.5756 | 0.073 | 3 |
Mn4(SiO3)5 (mvc-12038) | 0.7098 | 0.074 | 3 |
V2(CuO2)5 (mp-559440) | 0.6769 | 0.027 | 3 |
MnSiO3 (mp-565815) | 0.6745 | 0.007 | 3 |
MnSiO3 (mp-19528) | 0.6908 | 0.007 | 3 |
Li2Cr2Si5O13 (mp-761646) | 0.4723 | 0.015 | 4 |
Li2Fe2Si5O13 (mp-761475) | 0.3925 | 0.034 | 4 |
Li2Mn2Si5O13 (mp-761470) | 0.3631 | 0.016 | 4 |
Li2Cu2Si5O13 (mp-757404) | 0.5411 | 0.073 | 4 |
ZnCr2CuO7 (mvc-6679) | 0.5373 | 0.106 | 4 |
Mn4Si3AsHO13 (mp-744991) | 0.7283 | 0.009 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.6413 | 0.710 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7476 | 0.046 | 5 |
LiFeP2HO7 (mp-850985) | 0.6967 | 0.062 | 5 |
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-6.9622 eV |
Corrected Energy-333.2533 eV
-333.2533 eV = -306.3378 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 8.6560 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)