Final Magnetic Moment3.280 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-0.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density14.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.010 | 329.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.011 | 67.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.016 | 58.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.016 | 29.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.018 | 67.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.020 | 111.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.020 | 29.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.022 | 126.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.025 | 141.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.034 | 141.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.037 | 111.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.050 | 44.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.054 | 127.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.068 | 134.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.069 | 67.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.078 | 59.5 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.080 | 261.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.086 | 92.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 0.094 | 114.4 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.095 | 76.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.097 | 206.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 0.097 | 114.4 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.099 | 76.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.105 | 261.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.114 | 111.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.118 | 82.5 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.122 | 114.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.124 | 171.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.128 | 92.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 0.133 | 127.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.134 | 76.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.139 | 144.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.139 | 82.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.149 | 92.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 1> | 0.152 | 180.1 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.152 | 14.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.158 | 67.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.166 | 131.0 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.170 | 127.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.175 | 163.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 0.179 | 147.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.180 | 165.0 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.181 | 171.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.185 | 92.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.194 | 25.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.196 | 144.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.197 | 82.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.200 | 92.8 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.206 | 165.0 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.208 | 141.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
364 | 77 | 157 | 0 | 0 | 0 |
77 | 364 | 157 | 0 | 0 | 0 |
157 | 157 | 303 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | 0 | -1.9 | 0 | 0 | 0 |
0 | 3.5 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 18.8 |
Shear Modulus GV98 GPa |
Bulk Modulus KV201 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH92 GPa |
Bulk Modulus KVRH201 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0968 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0207 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0698 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0288 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0544 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1807 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3233 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3695 | 0.193 | 4 |
Lu3Th (mp-973339) | 0.0016 | 0.039 | 2 |
Yb3Ta (mp-979953) | 0.0015 | 0.657 | 2 |
Mg3In (mp-978283) | 0.0092 | 0.014 | 2 |
NaNi3 (mp-976870) | 0.0016 | 0.515 | 2 |
ZnPd3 (mp-865425) | 0.0096 | 0.010 | 2 |
Pr (mp-97) | 0.0505 | 0.008 | 1 |
Sm (mp-21377) | 0.0396 | 0.010 | 1 |
Hg (mp-753304) | 0.0644 | 0.012 | 1 |
Dy (mp-10750) | 0.0662 | 0.021 | 1 |
Rb (mp-12628) | 0.0467 | 0.015 | 1 |
Explore more synthesis descriptions for materials of composition FePt.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Pt |
Final Energy/Atom-7.5026 eV |
Corrected Energy-15.0051 eV
-15.0051 eV = -15.0051 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)