Final Magnetic Moment3.000 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-1.797 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCrF4 + H4NF |
Band Gap3.998 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 223.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 298.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 298.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 211.0 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 258.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 211.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 223.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 298.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 211.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 211.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 223.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 129.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 223.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 211.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 298.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 149.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 105.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 298.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 211.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 149.2 |
Au (mp-81) | <1 0 0> | <1 1 1> | 258.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 149.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 223.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 149.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 298.3 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 223.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 298.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 298.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 149.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 74.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 105.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbPCl10 (mp-27787) | 0.5808 | 0.000 | 3 |
TaPCl10 (mp-27788) | 0.5982 | 0.000 | 3 |
UPCl10 (mp-540927) | 0.5873 | 0.000 | 3 |
Ni(NF7)2 (mp-558988) | 0.6304 | 0.000 | 3 |
Sn(PCl6)4 (mp-685443) | 0.6869 | 0.001 | 3 |
SiH8(NF3)2 (mp-759722) | 0.6801 | 0.000 | 4 |
SbP(Cl2F3)2 (mp-559301) | 0.6136 | 0.095 | 4 |
TiH8(NF3)2 (mp-696590) | 0.6165 | 0.005 | 4 |
MgPHO9 (mp-632723) | 0.6364 | 0.861 | 4 |
MgPHO9 (mp-720260) | 0.6179 | 0.860 | 4 |
PCl5 (mp-23228) | 0.6719 | 0.000 | 2 |
PCl5 (mp-569410) | 0.7079 | 0.006 | 2 |
Na6S2ClO8F (mp-23657) | 0.4732 | 0.000 | 5 |
NaGaH8(NF3)2 (mp-865095) | 0.0197 | 0.010 | 5 |
NaInH8(NF3)2 (mp-643394) | 0.3823 | 0.018 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv H N F |
Final Energy/Atom-5.0905 eV |
Corrected Energy-93.6412 eV
-93.6412 eV = -91.6282 eV (uncorrected energy) - 2.0130 eV (MP Advanced Correction)
|
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)