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-3.377 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2SiO5 |
Band Gap4.952 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0 1> | 176.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 176.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 126.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 252.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 58.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 294.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 308.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 189.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 352.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 352.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 189.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 252.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 308.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 189.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 63.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 86.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 315.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 181.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 189.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 132.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 189.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 220.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 315.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 189.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 226.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 220.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 294.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 252.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 135.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 189.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 135.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 132.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 226.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 58.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 271.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 226.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 132.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 189.5 |
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 |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.5483 | 0.016 | 3 |
LiCr2O5 (mp-770687) | 0.2842 | 0.095 | 3 |
Ga4Bi2O9 (mp-23519) | 0.4785 | 0.000 | 3 |
Fe4Bi2O9 (mp-540741) | 0.5151 | 0.012 | 3 |
Al4Bi2O9 (mvc-16101) | 0.5089 | 0.000 | 3 |
LiFe2O2F3 (mp-780549) | 0.3661 | 0.065 | 4 |
Li2V3Cr2O12 (mp-778232) | 0.5471 | 0.119 | 4 |
Li2Cr3(FeO6)2 (mp-775129) | 0.5636 | 0.632 | 4 |
LiCrPO5 (mp-850227) | 0.5205 | 0.138 | 4 |
Ga2Fe2Bi2O9 (mp-649039) | 0.4975 | 0.189 | 4 |
ZnCoNiP2O9 (mvc-8275) | 0.5794 | 0.238 | 5 |
Al9Fe2Si4HO24 (mp-744386) | 0.6472 | 0.142 | 5 |
ZnCrNiP2O9 (mvc-8465) | 0.6184 | 0.332 | 5 |
VZnNiP2O9 (mvc-8267) | 0.6271 | 0.050 | 5 |
MgVNiP2O9 (mvc-8271) | 0.6393 | 0.127 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.7271 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7355 | 0.114 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7000 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Si O |
Final Energy/Atom-7.6450 eV |
Corrected Energy-258.6872 eV
-258.6872 eV = -244.6414 eV (uncorrected energy) - 14.0458 eV (MP Anion 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)