Final Magnetic Moment0.989 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-1.170 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.590 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/m [87] |
Hall-I 4 |
Point Group4/m |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | -0.042 | 282.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | -0.000 | 282.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.000 | 180.4 |
Al (mp-134) | <1 1 1> | <1 0 1> | 0.001 | 282.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.005 | 90.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.006 | 300.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.009 | 273.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.017 | 77.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.018 | 188.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.030 | 231.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.031 | 231.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.033 | 94.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.033 | 218.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.033 | 163.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.034 | 163.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.034 | 163.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.036 | 231.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.039 | 282.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.041 | 163.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.046 | 245.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.048 | 347.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.050 | 231.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.051 | 191.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.053 | 245.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.055 | 231.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.061 | 347.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.064 | 163.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.076 | 180.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.077 | 300.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.078 | 354.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.087 | 231.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.089 | 163.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.091 | 193.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.092 | 308.9 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.094 | 188.5 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.097 | 136.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.101 | 231.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.107 | 218.4 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.109 | 188.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.112 | 163.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.121 | 163.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.124 | 308.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.127 | 354.9 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.130 | 94.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.130 | 308.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.134 | 245.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.135 | 191.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.142 | 308.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.148 | 154.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.149 | 193.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
239 | 52 | 52 | 0 | 0 | 0 |
52 | 96 | 71 | 14 | 0 | 0 |
52 | 71 | 96 | -14 | 0 | 0 |
0 | 14 | -14 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 37.1 | -30.1 | -23.5 | 0 | 0 |
-1.5 | -30.1 | 37.1 | 23.5 | 0 | 0 |
0 | -23.5 | 23.5 | 42.3 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Shear Modulus GV48 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy6.00 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
14.58 | -0.00 | -0.20 |
-0.00 | 13.94 | -0.00 |
-0.20 | -0.00 | 13.50 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.83 | -0.00 | 0.15 |
-0.00 | 16.22 | -0.00 |
0.15 | -0.00 | 17.66 |
Polycrystalline dielectric constant
εpoly∞
14.01
|
Polycrystalline dielectric constant
εpoly
17.57
|
Refractive Index n3.74 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3(O2F)2 (mp-780093) | 0.2354 | 0.643 | 3 |
Ni3OF5 (mp-763929) | 0.2437 | 0.071 | 3 |
Mn3O5F (mp-777654) | 0.2366 | 0.062 | 3 |
Ni3OF5 (mp-763299) | 0.2452 | 0.066 | 3 |
Ni3OF5 (mp-763215) | 0.2531 | 0.070 | 3 |
LiFe3(OF3)2 (mp-779990) | 0.2930 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2565 | 0.000 | 4 |
LiFe2OF5 (mp-779300) | 0.3061 | 0.244 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2624 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2892 | 0.065 | 4 |
FeO2 (mvc-12905) | 0.1696 | 0.354 | 2 |
CrO2 (mvc-12040) | 0.1086 | 0.121 | 2 |
MnO2 (mvc-12022) | 0.1134 | 0.000 | 2 |
SnO2 (mvc-15363) | 0.0766 | 0.069 | 2 |
MnO2 (mp-19395) | 0.1173 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.7447 eV |
Corrected Energy-80.9849 eV
Uncorrected energy = -68.9369 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -80.9849 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)