Final Magnetic Moment0.002 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-0.122 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnNi + Cu |
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 ClassificationTI*
|
SubclassificationNLC†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.004 | 64.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.004 | 129.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.006 | 271.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.008 | 116.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.008 | 323.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.010 | 238.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.010 | 159.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.019 | 64.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.020 | 323.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 0.024 | 111.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.030 | 323.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.031 | 64.6 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.032 | 18.5 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.035 | 90.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.036 | 55.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 0.042 | 91.1 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.042 | 74.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.043 | 64.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.047 | 252.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.055 | 64.6 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.058 | 323.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.059 | 206.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.065 | 51.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.075 | 12.9 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.075 | 222.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.076 | 51.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.082 | 203.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.082 | 319.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.082 | 12.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.086 | 148.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 0.087 | 203.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.088 | 323.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.089 | 74.1 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.089 | 296.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.093 | 238.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.095 | 22.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.098 | 55.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.100 | 193.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 1> | 0.103 | 148.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.106 | 22.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.124 | 145.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.124 | 91.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.126 | 323.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.128 | 225.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.132 | 77.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.137 | 166.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.140 | 240.8 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.145 | 166.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.146 | 291.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.147 | 193.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 131 | 116 | 0 | 0 | 0 |
131 | 179 | 116 | 0 | 0 | 0 |
116 | 116 | 198 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 90 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -7.5 | -3.4 | 0 | 0 | 0 |
-7.5 | 13.3 | -3.4 | 0 | 0 | 0 |
-3.4 | -3.4 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.1 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV68 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH143 GPa |
Elastic Anisotropy1.73 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr22Ni50Mo3 (mp-767825) | 0.1966 | 0.006 | 3 |
CrCoPt2 (mp-570863) | 0.0961 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.1125 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0971 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.1053 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1771 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3211 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3675 | 0.193 | 4 |
Zn3Ge (mp-971928) | 0.0086 | 0.116 | 2 |
NbPd3 (mp-1135) | 0.0063 | 0.003 | 2 |
Ce3Mg (mp-1038790) | 0.0064 | 0.091 | 2 |
TaPd3 (mp-30836) | 0.0053 | 0.000 | 2 |
Pt3W (mp-862798) | 0.0065 | 0.011 | 2 |
Pr (mp-97) | 0.0957 | 0.008 | 1 |
Sm (mp-21377) | 0.0981 | 0.010 | 1 |
Th (mp-37) | 0.1061 | 0.000 | 1 |
Rb (mp-12628) | 0.0901 | 0.015 | 1 |
La (mp-156) | 0.0042 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cu_pv Ni_pv |
Final Energy/Atom-3.9318 eV |
Corrected Energy-15.7270 eV
Uncorrected energy = -15.7270 eV
Corrected energy = -15.7270 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)