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-2.870 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaGaSiO4 + SiO2 |
Band Gap4.179 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 252.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 235.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 283.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 109.9 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 252.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 197.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 247.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 345.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 109.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 168.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 141.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 345.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 168.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 235.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 109.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 345.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 235.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 345.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 345.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 252.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 345.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 345.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 247.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 141.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 252.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 252.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 345.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 141.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 219.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 252.6 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 252.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 235.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 188.6 |
C (mp-66) | <1 1 0> | <1 0 1> | 109.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 252.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 252.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 296.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 247.1 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 195.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 235.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 345.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 345.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 235.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 247.1 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.4621 | 0.018 | 3 |
LaWN3 (mp-989633) | 0.3877 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.3718 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.4514 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.3855 | 0.000 | 3 |
NaAl(SiO3)2 (mp-6124) | 0.1380 | 0.031 | 4 |
NaFe(SiO3)2 (mp-565601) | 0.1956 | 0.000 | 4 |
NaFe(SiO3)2 (mp-510615) | 0.1082 | 0.000 | 4 |
NaCr(SiO3)2 (mp-19367) | 0.1705 | 0.000 | 4 |
NaV(SiO3)2 (mp-19287) | 0.1197 | 0.000 | 4 |
Na3Li2Fe5(SiO3)10 (mp-775329) | 0.2869 | 0.010 | 5 |
Na5LiFe6(SiO3)12 (mp-767564) | 0.1946 | 0.182 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.3388 | 0.042 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.3492 | 0.006 | 5 |
Na9LiFe10(SiO3)20 (mp-775304) | 0.1878 | 0.003 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.3911 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.3695 | 0.029 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.3270 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.3472 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.2863 | 0.034 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ga_d Si O |
Final Energy/Atom-6.9364 eV |
Corrected Energy-146.9725 eV
Uncorrected energy = -138.7285 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -146.9725 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)