Final Magnetic Moment0.002 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 / Atom0.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density1.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMg149 + Na |
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 MauguinPmma [51] |
Hall-P 2a 2a |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 102.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 72.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 308.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 61.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 54.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 142.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 116.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 136.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 183.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 163.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 102.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 39.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 18.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 155.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 119.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 109.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 54.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 163.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 326.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 291.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 127.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 91.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 182.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 224.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 183.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 136.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 355.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 136.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 246.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 155.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 136.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 116.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 159.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 219.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 199.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 116.5 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 199.6 |
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 |
---|---|---|---|
CrFeCoNi (mp-1012640) | 0.7406 | 0.118 | 4 |
MgTa (mp-978258) | 0.3342 | 0.336 | 2 |
ZrSn (mp-1094260) | 0.2811 | 0.153 | 2 |
TiSi (mp-22558) | 0.3684 | 0.241 | 2 |
TiSi (mp-1065146) | 0.3706 | 0.241 | 2 |
Zr3Sn (mp-1094267) | 0.2594 | 0.032 | 2 |
Hg (mp-975272) | 0.5596 | 0.001 | 1 |
W (mp-1065340) | 0.5762 | 0.491 | 1 |
Eu (mp-1057315) | 0.5727 | 0.000 | 1 |
Ba (mp-1058581) | 0.4516 | 0.019 | 1 |
Cs (mp-1012110) | 0.2264 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mg_pv |
Final Energy/Atom-1.3500 eV |
Corrected Energy-5.4001 eV
-5.4001 eV = -5.4001 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)