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-3.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMgSiO4 |
Band Gap4.696 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 |
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) | <1 0 1> | <0 1 0> | 143.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 237.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 239.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 188.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 324.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 179.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 144.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 79.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 287.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 143.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 179.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 119.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 335.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 59.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 287.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 251.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 237.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 239.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 237.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 143.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 158.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 179.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 316.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 335.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 324.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 179.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 360.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 260.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 144.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 324.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 251.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 237.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 217.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 108.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 217.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 335.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 237.0 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 143.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 288.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 287.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 287.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 252.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 216.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 188.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 299.7 |
BN (mp-984) | <1 0 0> | <1 1 1> | 173.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 252.5 |
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 |
---|---|---|---|
La2SiO5 (mp-771045) | 0.4633 | 0.050 | 3 |
Na2SO4 (mp-505274) | 0.4723 | 0.006 | 3 |
Ca2SiO4 (mp-758006) | 0.4777 | 0.058 | 3 |
Li2SO4 (mp-558382) | 0.4787 | 0.055 | 3 |
Ca3(PO4)2 (mp-753711) | 0.4138 | 0.076 | 3 |
NaCoPO4 (mp-19665) | 0.2181 | 0.034 | 4 |
NaNiPO4 (mp-764105) | 0.3963 | 0.032 | 4 |
NaFePO4 (mp-763946) | 0.3910 | 0.006 | 4 |
NaMnPO4 (mp-19619) | 0.2701 | 0.011 | 4 |
NaFePO4 (mp-19226) | 0.2564 | 0.000 | 4 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.5023 | 0.219 | 5 |
Li4V2Si(PO6)2 (mp-770503) | 0.5038 | 0.109 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4896 | 0.077 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.4753 | 0.258 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.4964 | 0.031 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.7073 | 0.085 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6928 | 0.095 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6630 | 0.008 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6914 | 0.102 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6951 | 0.778 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv Si O |
Final Energy/Atom-7.0324 eV |
Corrected Energy-207.9000 eV
Uncorrected energy = -196.9080 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -207.9000 eV
|
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)