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 / Atom0.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.499 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaN3 + Na |
Band Gap0.148 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 167.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 158.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 167.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 276.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 279.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 158.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 335.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 335.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 276.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 335.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 205.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 197.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 197.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 197.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 205.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 273.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 197.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 223.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 355.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 316.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 223.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 197.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 273.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 273.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 197.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 79.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 22 | 22 | 0 | 0 | 0 |
22 | 43 | 22 | 0 | 0 | 0 |
22 | 22 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
36.3 | -12.4 | -12.4 | 0 | 0 | 0 |
-12.4 | 36.3 | -12.4 | 0 | 0 | 0 |
-12.4 | -12.4 | 36.3 | 0 | 0 | 0 |
0 | 0 | 0 | 119.2 | 0 | 0 |
0 | 0 | 0 | 0 | 119.2 | 0 |
0 | 0 | 0 | 0 | 0 | 119.2 |
Shear Modulus GV9 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgBe2B (mp-631564) | 0.0000 | 0.738 | 3 |
Ti2ReTc (mp-972241) | 0.0000 | 0.003 | 3 |
Tm2ZnCu (mp-971982) | 0.0000 | 0.013 | 3 |
ScTl2W (mp-631406) | 0.0000 | 0.651 | 3 |
Li2GaSb (mp-631316) | 0.0000 | 0.057 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
Yb3In (mp-980052) | 0.0000 | 0.072 | 2 |
HoTa3 (mp-973969) | 0.0000 | 0.380 | 2 |
LaAu3 (mp-976113) | 0.0000 | 0.038 | 2 |
Nb3Fe (mp-999395) | 0.0000 | 0.085 | 2 |
NbFe3 (mp-999389) | 0.0000 | 0.047 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-2.6039 eV |
Corrected Energy-10.4155 eV
-10.4155 eV = -10.4155 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)