Final Magnetic Moment1.554 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 / Atom-0.188 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. |
Density7.67 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 257.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.001 | 140.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.001 | 257.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.002 | 198.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.003 | 247.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.003 | 140.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.004 | 247.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.009 | 198.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.016 | 247.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.022 | 247.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.025 | 247.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.027 | 85.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.027 | 70.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.028 | 49.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.034 | 85.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.035 | 85.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.036 | 140.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.039 | 247.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.055 | 210.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.058 | 280.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.098 | 85.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.099 | 70.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.099 | 257.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.102 | 210.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.104 | 280.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.107 | 346.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.113 | 85.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.114 | 70.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.118 | 280.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.122 | 247.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.166 | 346.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.179 | 346.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.181 | 280.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.186 | 346.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.195 | 247.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.206 | 85.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.207 | 70.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.242 | 198.0 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.242 | 280.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.245 | 247.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.289 | 85.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.297 | 140.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.329 | 210.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.335 | 171.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.343 | 280.0 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.348 | 257.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.359 | 247.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.381 | 297.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.386 | 148.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.392 | 198.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
255 | 142 | 142 | 0 | 0 | 0 |
142 | 255 | 142 | 0 | 0 | 0 |
142 | 142 | 255 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.5 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 22.7 | 0 | 0 |
0 | 0 | 0 | 0 | 22.7 | 0 |
0 | 0 | 0 | 0 | 0 | 22.7 |
Shear Modulus GV49 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
SmCo2 (mp-336) | 0.0000 | 0.022 | 2 |
TmIr2 (mp-30743) | 0.0000 | 0.000 | 2 |
UIr2 (mp-1655) | 0.0000 | 0.045 | 2 |
TmRh2 (mp-30865) | 0.0000 | 0.000 | 2 |
PuAl2 (mp-21416) | 0.0000 | 0.492 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Mn_pv |
Final Energy/Atom-9.1447 eV |
Corrected Energy-54.8680 eV
-54.8680 eV = -54.8680 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)