Final Magnetic Moment0.001 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-0.030 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. |
Density7.11 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*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 51.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.000 | 88.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 72.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.000 | 88.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.001 | 204.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 216.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.002 | 88.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.002 | 216.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.002 | 265.4 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.004 | 216.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.007 | 216.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.007 | 265.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.019 | 153.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.028 | 255.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.028 | 255.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.048 | 216.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.054 | 216.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.054 | 265.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.066 | 289.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.086 | 216.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.087 | 265.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.089 | 255.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.095 | 216.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.113 | 153.2 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.121 | 289.0 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.125 | 289.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.131 | 289.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.134 | 216.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.138 | 216.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.139 | 265.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.149 | 255.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.152 | 255.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.155 | 216.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.172 | 88.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.173 | 289.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.203 | 255.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.206 | 255.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.224 | 289.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.251 | 255.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.255 | 265.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.258 | 216.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.261 | 153.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.262 | 72.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.263 | 88.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.294 | 255.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.298 | 255.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.305 | 289.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.310 | 289.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.339 | 204.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.344 | 289.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
249 | 147 | 147 | 0 | 0 | 0 |
147 | 249 | 147 | 0 | 0 | 0 |
147 | 147 | 249 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 7.2 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 7.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16.7 | 0 | 0 |
0 | 0 | 0 | 0 | 16.7 | 0 |
0 | 0 | 0 | 0 | 0 | 16.7 |
Shear Modulus GV56 GPa |
Bulk Modulus KV181 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR181 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH181 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.36 |
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 |
GdCo2 (mp-1080387) | 0.0000 | 1.630 | 2 |
TaV2 (mp-1072953) | 0.0000 | 0.000 | 2 |
CeRu2 (mp-1071462) | 0.0000 | 0.000 | 2 |
HoCo2 (mp-1072130) | 0.0000 | 0.000 | 2 |
TiBe2 (mp-912109) | 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 Cr_pv |
Final Energy/Atom-9.3143 eV |
Corrected Energy-55.8858 eV
-55.8858 eV = -55.8858 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)