Final Magnetic Moment3.054 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-0.280 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. |
Density7.69 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 149.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 248.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 86.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 86.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 140.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 198.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 248.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 248.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 258.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 248.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 258.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 281.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 248.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 86.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 258.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 281.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 248.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 347.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 248.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 49.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 70.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 86.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 248.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 347.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 210.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 281.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 347.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 281.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 210.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 86.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 347.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 347.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 70.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 86.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 248.5 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 281.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 347.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 248.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 347.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 347.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 248.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 86.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 198.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 248.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 210.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
226 | 108 | 108 | 0 | 0 | 0 |
108 | 226 | 108 | 0 | 0 | 0 |
108 | 108 | 226 | 0 | 0 | 0 |
0 | 0 | 0 | 83 | 0 | 0 |
0 | 0 | 0 | 0 | 83 | 0 |
0 | 0 | 0 | 0 | 0 | 83 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 6.4 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 12.1 | 0 | 0 |
0 | 0 | 0 | 0 | 12.1 | 0 |
0 | 0 | 0 | 0 | 0 | 12.1 |
Shear Modulus GV73 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.29 |
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 |
NpAl2 (mp-20660) | 0.0000 | 0.000 | 2 |
ZrW2 (mp-675) | 0.0000 | 0.000 | 2 |
UIr2 (mp-1655) | 0.0000 | 0.045 | 2 |
GdAl2 (mp-19923) | 0.0000 | 0.000 | 2 |
HoCo2 (mp-2396) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Fe_pv |
Final Energy/Atom-8.7764 eV |
Corrected Energy-52.6581 eV
-52.6581 eV = -52.6581 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)