Final Magnetic Moment0.021 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density7.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY15Ni32 + YNi |
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*
|
SubclassificationESFD†
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Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.000 | 218.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.000 | 267.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.001 | 218.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.001 | 267.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.006 | 218.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.006 | 267.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.011 | 257.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.011 | 257.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.013 | 257.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.018 | 218.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.021 | 257.7 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.035 | 218.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.038 | 72.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.038 | 89.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.039 | 218.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.042 | 206.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.045 | 51.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.046 | 72.9 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.047 | 89.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.052 | 218.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.060 | 89.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.063 | 206.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.072 | 89.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.073 | 218.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.074 | 267.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.087 | 218.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.088 | 218.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.089 | 291.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.089 | 267.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.090 | 257.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.091 | 291.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.093 | 218.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.099 | 154.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.106 | 257.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.108 | 218.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.108 | 72.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.110 | 89.3 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.112 | 291.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.112 | 206.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.119 | 257.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.121 | 51.5 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.121 | 267.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.137 | 154.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.140 | 206.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.144 | 51.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.145 | 291.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.149 | 72.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.151 | 89.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.166 | 218.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.167 | 291.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 97 | 97 | 0 | 0 | 0 |
97 | 169 | 97 | 0 | 0 | 0 |
97 | 97 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -3.7 | -3.7 | 0 | 0 | 0 |
-3.7 | 10.1 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 10.1 | 0 | 0 | 0 |
0 | 0 | 0 | 18.1 | 0 | 0 |
0 | 0 | 0 | 0 | 18.1 | 0 |
0 | 0 | 0 | 0 | 0 | 18.1 |
Shear Modulus GV48 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH121 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.33 |
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 |
ZrCo2 (mp-1077048) | 0.0000 | 0.000 | 2 |
ScCo2 (mp-917168) | 0.0000 | 0.000 | 2 |
NbCr2 (mp-548) | 0.0000 | 0.000 | 2 |
Cr2Fe (mp-1077708) | 0.0000 | 0.311 | 2 |
YFe2 (mp-1071992) | 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: Y_sv Ni_pv |
Final Energy/Atom-6.4263 eV |
Corrected Energy-38.5577 eV
-38.5577 eV = -38.5577 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)