Final Magnetic Moment3.016 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-2.945 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2SiO4 + Li2Si2O5 + SiO2 |
Band Gap1.586 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BN (mp-984) | <1 0 1> | <1 0 -1> | 217.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 283.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 290.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 331.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 217.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 275.8 |
CdTe (mp-406) | <1 1 0> | <1 -1 -1> | 244.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 236.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 -1 -1> | 244.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 265.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 197.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 331.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.4 |
MgO (mp-1265) | <1 0 0> | <1 -1 -1> | 163.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 275.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 94.4 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 1> | 258.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 236.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 199.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 217.5 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 208.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 296.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 331.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 276.7 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 163.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 330.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 199.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 218.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 218.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 -1 0> | 277.5 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 275.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 218.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 290.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 217.5 |
Mg (mp-153) | <1 0 1> | <1 -1 0> | 208.1 |
Mg (mp-153) | <1 1 0> | <1 -1 0> | 208.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 331.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 330.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 265.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 199.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 330.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 330.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 330.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.0 |
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 |
---|---|---|---|
Cr5(Si2O7)2 (mp-767345) | 0.6336 | 0.100 | 3 |
Cu4As2O9 (mp-21770) | 0.6777 | 0.011 | 3 |
Cu2P2O7 (mp-3638) | 0.7179 | 0.000 | 3 |
Cu2As2O7 (mp-554298) | 0.7265 | 0.004 | 3 |
V2Zn4O9 (mp-504923) | 0.7319 | 0.019 | 3 |
Li2Cr(Si2O5)2 (mp-762393) | 0.2814 | 0.047 | 4 |
Li2Si4NiO10 (mp-770701) | 0.2110 | 0.064 | 4 |
Li2Co(Si2O5)2 (mp-770682) | 0.3629 | 0.090 | 4 |
Li2Cu(Si2O5)2 (mp-757101) | 0.3899 | 0.060 | 4 |
Li2Mn(Si2O5)2 (mp-850159) | 0.0960 | 0.054 | 4 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.7499 | 0.268 | 5 |
KNaFe(Si2O5)2 (mp-19130) | 0.6406 | 0.000 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.6559 | 0.000 | 5 |
NaCaMgAl(SiO3)4 (mp-720244) | 0.6571 | 0.312 | 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-7.3792 eV |
Corrected Energy-268.3015 eV
-268.3015 eV = -250.8917 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 3.3640 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)