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 / Atom0.021 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density14.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNp + Co |
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†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 338.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 242.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 242.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 205.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 193.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 273.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 167.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 242.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 251.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 290.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 338.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 338.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 83.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 145.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 273.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 205.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 251.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 273.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 273.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 205.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 83.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 68.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 290.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 205.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 193.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 338.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 242.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 205.4 |
C (mp-66) | <1 1 0> | <1 1 1> | 251.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 167.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 242.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 145.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 242.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 167.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 145.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 205.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 205.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 251.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 205.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 48.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 242.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 251.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 273.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 273.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
259 | 148 | 148 | 0 | 0 | 0 |
148 | 259 | 148 | 0 | 0 | 0 |
148 | 148 | 259 | 0 | 0 | 0 |
0 | 0 | 0 | -32 | 0 | 0 |
0 | 0 | 0 | 0 | -32 | 0 |
0 | 0 | 0 | 0 | 0 | -32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 6.6 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | -31.6 | 0 | 0 |
0 | 0 | 0 | 0 | -31.6 | 0 |
0 | 0 | 0 | 0 | 0 | -31.6 |
Shear Modulus GV3 GPa |
Bulk Modulus KV185 GPa |
Shear Modulus GR-85 GPa |
Bulk Modulus KR185 GPa |
Shear Modulus GVRH-41 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy-5.18 |
Poisson's Ratio0.62 |
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 |
BaPt2 (mp-747) | 0.0000 | 0.000 | 2 |
MgCu2 (mp-1038) | 0.0000 | 0.000 | 2 |
ZrW2 (mp-675) | 0.0000 | 0.000 | 2 |
SrAl2 (mp-1638) | 0.0000 | 0.007 | 2 |
NpRu2 (mp-1036) | 0.0000 | 0.163 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Co |
Final Energy/Atom-9.0341 eV |
Corrected Energy-54.2044 eV
-54.2044 eV = -54.2044 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)