Final Magnetic Moment4.999 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-2.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap2.867 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 213.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 125.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 318.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 255.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 318.9 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 234.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 186.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 191.4 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 234.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 318.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 264.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 255.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 258.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 86.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 280.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 318.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 139.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 278.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 320.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 284.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 69.5 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 191.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 249.0 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 234.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 318.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 258.8 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 191.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 158.8 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 158.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.8 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 234.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 191.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 211.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 264.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 208.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 234.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 278.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 249.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 208.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 255.1 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 125.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 105.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 258.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 191.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 284.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 142.3 |
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 |
---|---|---|---|
Be(GaO2)2 (mp-676950) | 0.3854 | 0.116 | 3 |
Zn2SiO4 (mp-1020721) | 0.4145 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4421 | 0.052 | 3 |
MgSnO2 (mvc-133) | 0.4840 | 0.243 | 3 |
Be(GaO2)2 (mp-757917) | 0.4741 | 0.000 | 3 |
LiVSiO4 (mp-767092) | 0.2345 | 0.068 | 4 |
LiCoSiO4 (mp-763253) | 0.2182 | 0.263 | 4 |
LiCoSiO4 (mp-762886) | 0.1685 | 0.228 | 4 |
LiCoSiO4 (mp-762722) | 0.2266 | 0.253 | 4 |
LiAlSiO4 (mp-559689) | 0.2178 | 0.027 | 4 |
Ge3N4 (mp-672289) | 0.6486 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.6501 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.6478 | 0.000 | 2 |
CN2 (mp-1077595) | 0.6246 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6030 | 0.119 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.5484 | 0.203 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.5794 | 0.092 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5859 | 0.000 | 5 |
Mn4Be3Ge3SO12 (mp-25772) | 0.6049 | 0.000 | 5 |
Be3Fe4Si3TeO12 (mp-704630) | 0.6000 | 0.168 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.4763 | 0.003 | 6 |
C (mp-680372) | 0.6979 | 0.407 | 1 |
C (mp-568410) | 0.5752 | 0.507 | 1 |
C (mp-1008374) | 0.6771 | 0.437 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.8495 eV |
Corrected Energy-213.9549 eV
-213.9549 eV = -191.7863 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)