Final Magnetic Moment0.015 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-0.247 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density7.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfGa5Co + HfGa2Co |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 184.5 |
C (mp-48) | <1 0 0> | <1 0 1> | 93.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 259.8 |
C (mp-48) | <1 1 1> | <1 0 1> | 280.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 210.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 162.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 285.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 249.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 342.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 131.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 218.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 124.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 111.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 236.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 236.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 185.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 185.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 111.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 93.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 33.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 148.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 302.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 111.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 318.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 288.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 251.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 134.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 251.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 93.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 201.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
161 | 7 | 57 | 0 | 0 | 0 |
7 | 161 | 57 | 0 | 0 | 0 |
57 | 57 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | 0.7 | -2.8 | 0 | 0 | 0 |
0.7 | 7.2 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 34.1 |
Shear Modulus GV61 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.21 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ga_d Co |
Final Energy/Atom-5.1098 eV |
Corrected Energy-30.6587 eV
Uncorrected energy = -30.6587 eV
Corrected energy = -30.6587 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)