Final Magnetic Moment1.026 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 / Atom0.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.059 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. |
Density8.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe + Tc + FeCl2 |
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.
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 179.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 254.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 203.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 287.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 62.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 152.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 249.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 249.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 311.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 203.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 186.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 179.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 50.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 179.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 359.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 287.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 143.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 249.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 305.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 215.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 179.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 287.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 203.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 287.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 287.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 36.0 |
C (mp-66) | <1 0 0> | <1 1 1> | 311.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 203.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 287.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 179.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 215.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 305.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 143.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 186.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 36.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 62.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 36.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 323.8 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 254.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 50.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 62.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 179.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 323.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 143.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 359.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
285 | 100 | 100 | 0 | 0 | 0 |
100 | 285 | 100 | 0 | 0 | 0 |
100 | 100 | 285 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 4.3 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV83 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR83 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaPd2Pb (mp-981933) | 0.0000 | 0.011 | 3 |
KBa2Re (mp-631513) | 0.0000 | 1.271 | 3 |
BaCaRu2 (mp-631512) | 0.0000 | 0.840 | 3 |
HfMgRh2 (mp-865050) | 0.0000 | 0.000 | 3 |
Tm2MgIn (mp-865359) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 2 |
InRh (mp-899) | 0.0000 | 0.000 | 2 |
BeCo (mp-2773) | 0.0000 | 0.000 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Tc_pv Cl |
Final Energy/Atom-6.9695 eV |
Corrected Energy-27.8781 eV
-27.8781 eV = -27.8781 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)