Final Magnetic Moment2.053 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 / Atom0.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.125 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. |
Density8.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrNi2 + Ni |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
C (mp-48) | <1 1 1> | <1 1 0> | 224.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 220.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 220.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 55.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 55.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 222.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 134.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 158.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 220.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 158.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 55.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 44.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 222.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 314.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 220.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 220.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 95.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 158.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 44.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 222.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 179.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 31.8 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 224.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 222.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 224.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 158.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 269.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 220.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 317.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 134.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 254.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 158.8 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 224.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 158.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 158.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 254.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 349.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 31.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 44.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 222.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 44.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 173 | 173 | 0 | 0 | 0 |
173 | 98 | 173 | 0 | 0 | 0 |
173 | 173 | 98 | 0 | 0 | 0 |
0 | 0 | 0 | 144 | 0 | 0 |
0 | 0 | 0 | 0 | 144 | 0 |
0 | 0 | 0 | 0 | 0 | 144 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-8.1 | 5.2 | 5.2 | 0 | 0 | 0 |
5.2 | -8.1 | 5.2 | 0 | 0 | 0 |
5.2 | 5.2 | -8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 6.9 |
Shear Modulus GV71 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR-155 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH-42 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy-7.31 |
Poisson's Ratio0.66 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc2TlTc (mp-972861) | 0.0000 | 0.000 | 3 |
NdHoIn2 (mp-975933) | 0.0000 | 0.000 | 3 |
PrMgTl2 (mp-975914) | 0.0000 | 0.050 | 3 |
BSe2Cl (mp-631529) | 0.0000 | 1.750 | 3 |
LiRh2Pb (mp-861663) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 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 |
Hf3Mg (mp-1094258) | 0.0000 | 0.242 | 2 |
Mg3Mn (mp-978285) | 0.0000 | 0.182 | 2 |
Sn3Bi (mp-1038778) | 0.0000 | 0.090 | 2 |
Re3Pb (mp-974415) | 0.0000 | 0.992 | 2 |
LiHg3 (mp-973824) | 0.0000 | 0.014 | 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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ni_pv |
Final Energy/Atom-6.6374 eV |
Corrected Energy-26.5496 eV
-26.5496 eV = -26.5496 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)