Final Magnetic Moment0.008 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 / Atom-0.071 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.241 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. |
Density8.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeNi3 |
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.
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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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 62.4 |
C (mp-48) | <1 0 0> | <1 0 1> | 139.8 |
C (mp-48) | <1 1 0> | <1 0 1> | 167.8 |
C (mp-48) | <1 1 1> | <1 0 1> | 167.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 162.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 223.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 337.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 106.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 62.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 62.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 187.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 307.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 283.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 176.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 275.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 83.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 139.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 274.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 162.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 337.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 62.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 62.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 283.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 141.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 106.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 87.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 55.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 106.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.8 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 251.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 223.7 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 283.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 149.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
258 | 159 | 159 | 0 | 0 | 0 |
159 | 258 | 159 | 0 | 0 | 0 |
159 | 159 | 281 | 0 | 0 | 0 |
0 | 0 | 0 | 127 | 0 | 0 |
0 | 0 | 0 | 0 | 127 | 0 |
0 | 0 | 0 | 0 | 0 | 135 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -2.9 | -2.4 | 0 | 0 | 0 |
-2.9 | 7.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.8 | 0 | 0 |
0 | 0 | 0 | 0 | 7.8 | 0 |
0 | 0 | 0 | 0 | 0 | 7.4 |
Shear Modulus GV99 GPa |
Bulk Modulus KV195 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy1.05 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1104 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0480 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0023 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0399 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0145 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2144 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3598 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4011 | 0.193 | 4 |
PmTm3 (mp-982881) | 0.0000 | 0.031 | 2 |
SmHo3 (mp-972607) | 0.0005 | 0.024 | 2 |
VPd3 (mp-568711) | 0.0001 | 0.011 | 2 |
PrNd3 (mp-975887) | 0.0000 | 0.015 | 2 |
Pa3Al (mp-862848) | 0.0006 | 0.000 | 2 |
Sc (mp-36) | 0.0013 | 0.049 | 1 |
Xe (mp-611517) | 0.0023 | 0.006 | 1 |
Eu (mp-623532) | 0.0023 | 0.035 | 1 |
He (mp-614456) | 0.0023 | 0.008 | 1 |
Au (mp-81) | 0.0023 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ni_pv |
Final Energy/Atom-6.3014 eV |
Corrected Energy-25.2057 eV
-25.2057 eV = -25.2057 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)