Final Magnetic Moment2.851 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.133 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density8.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa9Ni13 + GaCo + 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 204.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 57.3 |
C (mp-48) | <1 0 1> | <1 0 1> | 57.3 |
C (mp-48) | <1 1 0> | <1 0 1> | 172.0 |
C (mp-48) | <1 1 1> | <1 0 1> | 172.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 77.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 115.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 115.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 168.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 86.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 229.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 289.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 86.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 269.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 289.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 204.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 64.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 144.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 344.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 108.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 90.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 179.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 108.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 153.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 286.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 286.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 153.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 129.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 315.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 323.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 323.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 168.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 64.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 72.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 168.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
254 | 159 | 151 | 0 | 0 | 0 |
159 | 254 | 151 | 0 | 0 | 0 |
151 | 151 | 175 | 0 | 0 | 0 |
0 | 0 | 0 | 115 | 0 | 0 |
0 | 0 | 0 | 0 | 115 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -2 | -5.7 | 0 | 0 | 0 |
-2 | 8.6 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 15.7 | 0 | 0 | 0 |
0 | 0 | 0 | 8.7 | 0 | 0 |
0 | 0 | 0 | 0 | 8.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.9 |
Shear Modulus GV76 GPa |
Bulk Modulus KV178 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy2.08 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr22Ni50Mo3 (mp-767825) | 0.2173 | 0.006 | 3 |
ZnCu2Ni (mp-30593) | 0.1053 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0338 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0157 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0257 | 0.066 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2067 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3521 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3943 | 0.193 | 4 |
TmPu3 (mp-979010) | 0.0010 | 0.175 | 2 |
CeY3 (mp-985551) | 0.0010 | 0.092 | 2 |
Sm3Zr (mp-972461) | 0.0010 | 0.130 | 2 |
NiAg3 (mp-976762) | 0.0010 | 0.185 | 2 |
MgAl (mp-1039141) | 0.0001 | 0.025 | 2 |
As (mp-1096826) | 0.0140 | 0.558 | 1 |
Sc (mp-36) | 0.0139 | 0.049 | 1 |
Hg (mp-753304) | 0.0118 | 0.012 | 1 |
Th (mp-37) | 0.0130 | 0.000 | 1 |
Dy (mp-10750) | 0.0126 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Co Ni_pv |
Final Energy/Atom-5.8891 eV |
Corrected Energy-23.5562 eV
Uncorrected energy = -23.5562 eV
Corrected energy = -23.5562 eV
|
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)