Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.907 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 132.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 161.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 102.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 171.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 122.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 96.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 93.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 295.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 196.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 72.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 88.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 171.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 59.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 206.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 144.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 319.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 155.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 73.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 155.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 196.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 274.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 171.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 93.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 31.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 122.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 196.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 216.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 96.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 93.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 295.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 98.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 93.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 168.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 28.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 161.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 120.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 132.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 49.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 93.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 168.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 98.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.7 |
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 |
---|---|---|---|
Mg3(HO2)2 (mp-30243) | 0.4230 | 0.017 | 3 |
Mg3H4O5 (mp-30245) | 0.2894 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.3509 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.2785 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.4405 | 0.000 | 3 |
Ca2TeWO6 (mvc-5060) | 0.7082 | 0.263 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.6451 | 0.018 | 4 |
CdHClO (mp-644222) | 0.7208 | 0.000 | 4 |
Ca2NiWO6 (mvc-16546) | 0.7150 | 0.102 | 4 |
KO2 (mp-998916) | 0.3071 | 0.046 | 2 |
CaC2 (mp-684668) | 0.1920 | 0.067 | 2 |
ThC2 (mp-10720) | 0.3001 | 0.389 | 2 |
LiO2 (mp-1018789) | 0.2367 | 0.088 | 2 |
CrN2 (mp-1080200) | 0.2681 | 0.151 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv O |
Final Energy/Atom-4.5462 eV |
Corrected Energy-27.8612 eV
-27.8612 eV = -27.2772 eV (uncorrected energy) - 0.5839 eV (MP Anion Correction)
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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)