Final Magnetic Moment5.705 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density8.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbFe2 + Fe |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0 0> | <1 0 1> | 290.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 236.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 207.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 344.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 165.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 125.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 125.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 63.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 114.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 161.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 225.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 242.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 225.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 306.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 161.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 125.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 63.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 148.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 88.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 161.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 255.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 165.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 165.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 148.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 153.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 225.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 267.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 165.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 236.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 125.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 207.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 216.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 290.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 290.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 209.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 257.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 161.2 |
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 |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.6621 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.6899 | 0.053 | 3 |
Ho3P (mp-977145) | 0.0252 | 0.481 | 2 |
TiGa3 (mp-2731) | 0.0084 | 0.000 | 2 |
ZrIn3 (mp-570578) | 0.0084 | 0.000 | 2 |
Hf3C (mp-976422) | 0.0210 | 1.324 | 2 |
MoPb (mp-1065115) | 0.0336 | 0.973 | 2 |
Rb (mp-975519) | 0.6464 | 0.017 | 1 |
Ba (mp-1058581) | 0.5866 | 0.019 | 1 |
Cs (mp-1012110) | 0.6034 | 0.046 | 1 |
Ga (mp-140) | 0.4619 | 0.029 | 1 |
In (mp-1055994) | 0.6241 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Fe_pv |
Final Energy/Atom-8.8480 eV |
Corrected Energy-35.3922 eV
-35.3922 eV = -35.3922 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)