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 / Atom0.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.265 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. |
Density1.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaN3 + Na |
Band Gap0.033 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 127.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 127.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 127.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 292.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 273.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 254.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 292.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 156.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 195.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 350.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 273.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 254.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 351.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 254.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 156.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 254.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 286.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 273.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 195.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 337.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 273.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 195.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 195.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 95.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 117.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 292.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.7 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 225.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 223.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 223.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 90.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 95.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 223.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 95.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 195.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 117.0 |
GaSe (mp-1943) | <1 1 1> | <1 1 1> | 117.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
38 | -12 | -12 | 0 | 0 | 0 |
-12 | 38 | -12 | 0 | 0 | 0 |
-12 | -12 | 38 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
37.7 | 17.9 | 17.9 | 0 | 0 | 0 |
17.9 | 37.7 | 17.9 | 0 | 0 | 0 |
17.9 | 17.9 | 37.7 | 0 | 0 | 0 |
0 | 0 | 0 | 211.7 | 0 | 0 |
0 | 0 | 0 | 0 | 211.7 | 0 |
0 | 0 | 0 | 0 | 0 | 211.7 |
Shear Modulus GV13 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy4.23 |
Poisson's Ratio-0.13 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZnF6 (mp-1025509) | 0.0059 | 0.000 | 3 |
ZrFeF6 (mp-608332) | 0.0056 | 0.276 | 3 |
ZrCoF6 (mp-555491) | 0.0027 | 0.116 | 3 |
ZrTiF6 (mp-16548) | 0.0205 | 0.019 | 3 |
ZrFeF6 (mp-554971) | 0.0056 | 0.276 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6771 | 0.236 | 4 |
CdPd(CN)6 (mp-606650) | 0.6133 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.7024 | 0.307 | 4 |
TaF3 (mp-8338) | 0.0000 | 0.498 | 2 |
MoF3 (mp-554201) | 0.0000 | 0.016 | 2 |
SnI3 (mp-1067833) | 0.0000 | 0.164 | 2 |
Cu3N (mp-1933) | 0.0000 | 0.187 | 2 |
NbF3 (mp-1795) | 0.0000 | 0.246 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-2.8378 eV |
Corrected Energy-11.3512 eV
-11.3512 eV = -11.3512 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)