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-0.190 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrZn2 |
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 |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.000 | 366.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.001 | 91.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.002 | 122.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.002 | 366.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.007 | 274.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 274.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.008 | 213.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.011 | 279.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.013 | 274.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 0.013 | 196.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.014 | 244.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.019 | 213.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.022 | 274.7 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.024 | 279.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.025 | 274.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.031 | 91.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.034 | 269.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.034 | 274.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.036 | 269.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.045 | 30.5 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.046 | 213.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.046 | 215.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.051 | 213.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.056 | 122.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.057 | 107.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.060 | 161.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.065 | 215.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.066 | 309.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.067 | 323.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.068 | 335.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.068 | 269.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.071 | 215.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.072 | 122.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.073 | 323.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.076 | 161.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.079 | 279.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.080 | 215.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.081 | 213.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.082 | 122.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.086 | 215.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.088 | 274.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.089 | 30.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.090 | 161.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.091 | 196.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.093 | 161.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.096 | 274.7 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.102 | 309.5 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.104 | 309.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.104 | 215.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.110 | 185.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 22 | 21 | 0 | 0 | 0 |
22 | 57 | 21 | 0 | 0 | 0 |
21 | 21 | 78 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.7 | -6.7 | -4.1 | 0 | 0 | 0 |
-6.7 | 21.7 | -4.1 | 0 | 0 | 0 |
-4.1 | -4.1 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 52.9 | 0 | 0 |
0 | 0 | 0 | 0 | 52.9 | 0 |
0 | 0 | 0 | 0 | 0 | 56.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2Mg3Si (mp-1095343) | 0.2110 | 0.119 | 3 |
Eu2Ga3Ir (mp-609413) | 0.1262 | 0.000 | 3 |
Er2Al3Co (mp-567849) | 0.1788 | 0.000 | 3 |
Nb2Co3Si (mp-10366) | 0.1984 | 0.000 | 3 |
Lu2Al3Co (mp-16490) | 0.2175 | 0.000 | 3 |
NdMn2 (mp-1095569) | 0.1964 | 0.436 | 2 |
TmMn2 (mp-30786) | 0.1869 | 0.033 | 2 |
CaZn2 (mp-13364) | 0.1944 | 0.025 | 2 |
ErMn2 (mp-913259) | 0.1828 | 0.041 | 2 |
YZn2 (mp-1095495) | 0.1991 | 0.027 | 2 |
Co (mp-1072089) | 0.4527 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Zn |
Final Energy/Atom-1.5925 eV |
Corrected Energy-19.1095 eV
-19.1095 eV = -19.1095 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)