Final Magnetic Moment5.000 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-1.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaFeO2 |
Band Gap2.046 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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) | <0 0 1> | <0 1 1> | 50.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 222.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 152.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 253.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 209.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 190.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 118.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 95.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 157.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 349.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 288.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 127.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 197.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 118.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 237.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 253.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 304.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 158.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 95.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 304.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 349.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 95.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 197.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 95.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 285.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 118.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 253.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 230.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 158.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 197.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 95.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 285.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 288.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 285.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 158.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 230.6 |
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 |
---|---|---|---|
LiAgF2 (mp-752882) | 0.2068 | 0.051 | 3 |
MgSiN2 (mp-3677) | 0.1613 | 0.000 | 3 |
LiVN2 (mp-1029932) | 0.1838 | 0.000 | 3 |
NaGaO2 (mp-3338) | 0.1139 | 0.000 | 3 |
NaFeO2 (mp-566778) | 0.0640 | 0.050 | 3 |
Li2BeSiO4 (mp-8070) | 0.1520 | 0.000 | 4 |
Na2CoGeO4 (mp-559327) | 0.2498 | 0.000 | 4 |
Li2AlCoO4 (mp-771906) | 0.3411 | 0.235 | 4 |
Na2ZnGeO4 (mp-6402) | 0.2211 | 0.000 | 4 |
Li3AlSiO5 (mp-1020023) | 0.3222 | 0.000 | 4 |
CdP2 (mp-913) | 0.5058 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.6357 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.6373 | 0.000 | 2 |
ZnP2 (mp-1392) | 0.6246 | 0.004 | 2 |
CdP2 (mp-12112) | 0.5046 | 0.000 | 2 |
Si (mp-16220) | 0.6851 | 0.339 | 1 |
Si (mp-971661) | 0.6540 | 0.082 | 1 |
C (mp-1078845) | 0.6735 | 0.266 | 1 |
C (mp-1080826) | 0.7164 | 0.299 | 1 |
Si (mp-1095269) | 0.6429 | 0.096 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Fe_pv O |
Final Energy/Atom-5.7674 eV |
Corrected Energy-108.8293 eV
-108.8293 eV = -92.2790 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 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)