Final Magnetic Moment0.000 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-0.327 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density8.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaNi3 + Ga3Ni5 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.000 | 184.3 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.000 | 113.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.004 | 184.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.006 | 226.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.006 | 113.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.007 | 269.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.010 | 184.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.013 | 170.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.014 | 99.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.015 | 223.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.019 | 81.3 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.020 | 162.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.023 | 269.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.025 | 99.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.025 | 99.1 |
GaTe (mp-542812) | <0 1 0> | <1 1 1> | 0.032 | 189.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.034 | 198.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.035 | 176.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.035 | 226.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.040 | 56.7 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.043 | 176.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.044 | 269.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.045 | 281.7 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.045 | 99.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.046 | 148.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.049 | 142.3 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.049 | 148.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.050 | 226.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.062 | 99.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.063 | 176.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.074 | 99.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.074 | 184.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.078 | 56.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.079 | 140.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.080 | 123.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.080 | 183.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.081 | 113.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.082 | 173.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.087 | 142.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.088 | 49.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.091 | 70.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.091 | 162.6 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.092 | 183.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.092 | 140.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.092 | 56.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.095 | 176.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.095 | 85.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.097 | 281.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.098 | 183.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.101 | 198.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
277 | 163 | 71 | 0 | 0 | 0 |
163 | 277 | 71 | 0 | 0 | 0 |
71 | 71 | 315 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -3.2 | -0.6 | 0 | 0 | 0 |
-3.2 | 5.6 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 32.4 | 0 | 0 |
0 | 0 | 0 | 0 | 32.4 | 0 |
0 | 0 | 0 | 0 | 0 | 17.6 |
Shear Modulus GV61 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR164 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH164 GPa |
Elastic Anisotropy1.60 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0189 | 0.136 | 3 |
CoNiSn (mp-20237) | 0.0071 | 0.161 | 3 |
FeCoGe (mp-1025047) | 0.0215 | 0.195 | 3 |
TiGaPt (mp-22662) | 0.0439 | 0.000 | 3 |
MnAlPt (mp-10892) | 0.0767 | 0.422 | 3 |
Gd2In (mp-638079) | 0.0222 | 0.013 | 2 |
Sc2In (mp-31348) | 0.0216 | 0.000 | 2 |
Dy2Tl (mp-30625) | 0.0108 | 0.007 | 2 |
Mg2Sn (mp-1018795) | 0.0081 | 0.073 | 2 |
Tb2Tl (mp-1704) | 0.0125 | 0.004 | 2 |
Ti (mp-72) | 0.0339 | 0.000 | 1 |
Li (mp-1063005) | 0.3424 | 0.019 | 1 |
Hf (mp-1009460) | 0.0447 | 0.045 | 1 |
Hg (mp-10861) | 0.3167 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Ni_pv |
Final Energy/Atom-5.1897 eV |
Corrected Energy-31.1382 eV
-31.1382 eV = -31.1382 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)