Final Magnetic Moment8.000 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-2.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Cr2O3 + Cr |
Band Gap1.031 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 227.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 227.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 89.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 90.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 272.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 318.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 227.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 227.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 227.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 45.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 227.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 230.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 141.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 178.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 272.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 318.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 181.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 318.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 193.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 227.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 227.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 227.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 318.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 178.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 45.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 227.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 76.8 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 136.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 76.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 227.2 |
SiC (mp-7631) | <1 1 0> | <1 1 -1> | 238.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 272.6 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 193.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 227.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 45.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 267.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 318.1 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 141.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 193.8 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 119.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 318.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 307.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 141.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 90.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 307.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 89.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 318.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 227.2 |
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 |
---|---|---|---|
Ca5(Ga3O7)2 (mp-3080) | 0.4960 | 0.001 | 3 |
LiAgF3 (mp-752605) | 0.6245 | 0.051 | 3 |
MgSiO3 (mp-556940) | 0.6172 | 0.127 | 3 |
MgSiO3 (mp-554137) | 0.6164 | 0.107 | 3 |
Ca5Ge3O11 (mp-774105) | 0.6070 | 0.016 | 3 |
Li2Cu2Si2O7 (mp-759054) | 0.2391 | 0.154 | 4 |
Li2Co2Si2O7 (mp-763382) | 0.4343 | 0.047 | 4 |
Li2Mn2Si2O7 (mp-772591) | 0.3120 | 0.048 | 4 |
Li2Si2Ni2O7 (mp-767861) | 0.4487 | 0.071 | 4 |
Li2Cr4Si4O13 (mp-761503) | 0.4879 | 0.051 | 4 |
Li3VSiBO7 (mp-771551) | 0.6613 | 0.074 | 5 |
Li3FeSiBO7 (mp-771526) | 0.5963 | 0.200 | 5 |
Li6CoCu3(PO4)4 (mp-775260) | 0.4750 | 0.099 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6891 | 0.074 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.6685 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.1966 eV |
Corrected Energy-409.9937 eV
-409.9937 eV = -374.2255 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 16.1040 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)