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-0.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.001 | 157.6 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.001 | 132.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.002 | 78.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.009 | 132.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.016 | 132.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.020 | 198.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.032 | 63.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.032 | 264.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.034 | 132.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.034 | 233.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.041 | 189.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.046 | 198.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.048 | 46.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.052 | 63.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.055 | 140.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.056 | 264.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.059 | 264.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.078 | 98.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.080 | 63.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.081 | 198.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.081 | 140.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.088 | 141.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 0 0> | 0.089 | 233.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.092 | 63.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.095 | 198.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.096 | 267.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.110 | 140.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.111 | 280.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.116 | 236.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.118 | 173.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.124 | 78.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.133 | 15.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.134 | 31.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.139 | 315.2 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.152 | 246.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.159 | 140.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.166 | 78.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.168 | 63.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.180 | 264.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.180 | 271.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.184 | 132.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.198 | 271.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.198 | 346.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.201 | 63.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.201 | 246.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.203 | 204.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.203 | 204.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.203 | 78.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.216 | 147.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.240 | 330.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 27 | 59 | 0 | 0 | 0 |
27 | 145 | 59 | 0 | 0 | 0 |
59 | 59 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.6 | 2.1 | -9.9 | 0 | 0 | 0 |
2.1 | 10.6 | -9.9 | 0 | 0 | 0 |
-9.9 | -9.9 | 28.7 | 0 | 0 | 0 |
0 | 0 | 0 | 27.6 | 0 | 0 |
0 | 0 | 0 | 0 | 27.6 | 0 |
0 | 0 | 0 | 0 | 0 | 24.7 |
Shear Modulus GV37 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy1.39 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(PRh)2 (mp-8581) | 0.1430 | 0.000 | 3 |
Eu(CoP)2 (mp-20038) | 0.0893 | 0.000 | 3 |
Ba(AsRu)2 (mp-4109) | 0.1187 | 0.000 | 3 |
Ba(GeRh)2 (mp-10698) | 0.1705 | 0.000 | 3 |
Sr(FeAs)2 (mp-4488) | 0.0890 | 0.000 | 3 |
KLiZnS2 (mp-774907) | 0.4934 | 0.000 | 4 |
SrBiClO2 (mp-547244) | 0.5414 | 0.000 | 4 |
KLiMnS2 (mp-753940) | 0.4614 | 0.000 | 4 |
BiPbClO2 (mp-23084) | 0.4253 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Co As |
Final Energy/Atom-5.6499 eV |
Corrected Energy-28.2493 eV
Uncorrected energy = -28.2493 eV
Corrected energy = -28.2493 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)