Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.824 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Li2Si2O5 |
Band Gap2.268 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 205.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 280.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 280.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 68.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 190.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 205.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 273.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 137.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 93.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 68.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 137.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 205.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 165.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 165.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 317.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 190.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 165.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 190.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 205.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 205.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 280.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 137.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 68.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 317.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 317.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 280.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 273.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 190.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 126.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 253.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 165.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 273.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 63.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 126.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 273.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 190.3 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 280.0 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 186.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co3P3O11 (mp-31610) | 0.7014 | 0.169 | 3 |
Fe3P3O11 (mp-540050) | 0.6979 | 0.356 | 3 |
Sn2Ge2O7 (mp-768877) | 0.6835 | 0.059 | 3 |
Co3P3O11 (mp-585210) | 0.6950 | 0.169 | 3 |
Fe3P3O11 (mp-705032) | 0.7217 | 0.356 | 3 |
Li4Fe2Si4O13 (mp-762844) | 0.6186 | 0.392 | 4 |
Li2NiP2O7 (mp-779408) | 0.5823 | 0.106 | 4 |
Li4Si4Bi2O13 (mp-756672) | 0.6191 | 0.077 | 4 |
Li4Mn2Si4O13 (mp-762845) | 0.5842 | 0.158 | 4 |
Li4Ti2Si4O13 (mp-765243) | 0.6089 | 0.083 | 4 |
VO2 (mvc-5310) | 0.7265 | 0.254 | 2 |
Na2MnBAsO7 (mp-771501) | 0.6215 | 0.056 | 5 |
Na2CoBAsO7 (mp-772330) | 0.5928 | 0.112 | 5 |
Li3Fe2P2(CO7)2 (mp-770052) | 0.6378 | 0.163 | 5 |
Na2VBAsO7 (mp-773190) | 0.6162 | 0.083 | 5 |
Li3MnV(PO4)3 (mp-779860) | 0.6395 | 0.272 | 5 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7081 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6769 | 0.068 | 7 |
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-7.0501 eV |
Corrected Energy-483.2137 eV
-483.2137 eV = -451.2033 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
|
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)