Final Magnetic Moment0.007 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 / Atom0.005 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density1.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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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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) | <0 0 1> | <1 0 0> | 100.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 302.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 256.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 194.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 145.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 337.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 157.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 85.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 171.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 242.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 80.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 252.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 157.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 302.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 72.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 85.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 28.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 141.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 315.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 282.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 215.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 222.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 221.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 218.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 337.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 337.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 67.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 242.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 337.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 256.9 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 252.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 229.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 343.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 53.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.4 |
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 |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.0579 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.2139 | 0.005 | 3 |
MnGaFe2 (mp-1065753) | 0.0301 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2687 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3474 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3920 | 0.193 | 4 |
Na3Mg (mp-982637) | 0.0030 | 0.097 | 2 |
Re3Sn (mp-974432) | 0.0119 | 0.554 | 2 |
Li3Cd (mp-975904) | 0.0119 | 0.007 | 2 |
Cr3Fe (mp-1064729) | 0.0089 | 0.270 | 2 |
Fe3Ni (mp-1007862) | 0.0059 | 0.076 | 2 |
In (mp-85) | 0.0852 | 0.037 | 1 |
Rb (mp-975519) | 0.0736 | 0.017 | 1 |
Tl (mp-151) | 0.0118 | 0.010 | 1 |
Sn (mp-623511) | 0.0718 | 0.061 | 1 |
In (mp-1055994) | 0.0960 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv |
Final Energy/Atom-1.3100 eV |
Corrected Energy-1.3100 eV
-1.3100 eV = -1.3100 eV (uncorrected energy)
|
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)