Final Magnetic Moment9.123 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.048 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. |
Density8.14 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 MauguinP4/mmm [123] |
Hall-P 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%)
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.001 | 16.3 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.003 | 32.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.004 | 45.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.005 | 145.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.006 | 103.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.007 | 16.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.008 | 22.9 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.023 | 113.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.026 | 129.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 0.028 | 206.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.031 | 126.1 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.033 | 145.9 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.035 | 126.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.035 | 22.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 0> | 0.037 | 210.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.038 | 103.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.044 | 217.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.049 | 99.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.052 | 210.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.054 | 179.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.059 | 113.5 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.059 | 64.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.065 | 160.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.069 | 81.0 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 0.079 | 178.3 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.086 | 229.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.086 | 64.8 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.090 | 229.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.092 | 160.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.092 | 229.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.102 | 252.6 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 0.107 | 145.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.109 | 171.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.118 | 178.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.119 | 103.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.119 | 229.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.122 | 145.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.123 | 34.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.128 | 45.8 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 0.134 | 275.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.140 | 126.1 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.162 | 64.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.163 | 45.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.164 | 32.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 0.165 | 99.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.167 | 126.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.173 | 145.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.175 | 91.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.175 | 16.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.181 | 160.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
282 | 141 | 141 | 0 | 0 | 0 |
141 | 328 | 90 | 0 | 0 | 0 |
141 | 90 | 328 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 126 | 0 |
0 | 0 | 0 | 0 | 0 | 126 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 3.9 | -0.3 | 0 | 0 | 0 |
-1.8 | -0.3 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 15.8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Shear Modulus GV101 GPa |
Bulk Modulus KV187 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR187 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH187 GPa |
Elastic Anisotropy0.49 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeSnRu2 (mp-636599) | 0.0216 | 0.322 | 3 |
GdGaRh2 (mp-863249) | 0.0175 | 0.000 | 3 |
PuBiPd2 (mp-861726) | 0.0169 | 0.530 | 3 |
Na2SrFe (mp-631880) | 0.0027 | 0.952 | 3 |
UAl2Cu (mp-1064586) | 0.0177 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.0361 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0361 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0361 | 0.028 | 4 |
MnFeCoGe (mp-1018024) | 0.0361 | 0.344 | 4 |
VFeCoAs (mp-1066006) | 0.0361 | 0.211 | 4 |
Mg3Np (mp-978289) | 0.0040 | 0.370 | 2 |
MnRh (mp-1059972) | 0.0000 | 0.000 | 2 |
AgBr (mp-1060967) | 0.0162 | 0.222 | 2 |
AgCl (mp-1060502) | 0.0138 | 0.137 | 2 |
SrMg3 (mp-971944) | 0.0040 | 0.063 | 2 |
Cu (mp-998890) | 0.0361 | 0.037 | 1 |
Kr (mp-974400) | 0.0361 | 0.002 | 1 |
H2 (mp-632250) | 0.0361 | 0.000 | 1 |
Ge (mp-998883) | 0.0361 | 0.340 | 1 |
S (mp-1063988) | 0.0345 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Co |
Final Energy/Atom-8.1773 eV |
Corrected Energy-32.7093 eV
-32.7093 eV = -32.7093 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)