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 / Atom0.036 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density8.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | 129.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 226.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 97.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 72.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 91.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 47.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 165.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 214.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 106.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 32.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 47.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 165.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 182.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 272.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 106.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 201.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 47.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 165.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 23.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 34.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 48.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 25.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 137.2 |
C (mp-48) | <1 1 0> | <1 1 0> | 160.1 |
C (mp-48) | <1 1 1> | <1 1 1> | 100.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 129.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 114.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 266.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 153.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 80.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 105.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 177.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 43.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 214.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 181 | 181 | 0 | 0 | 0 |
181 | 188 | 205 | 0 | 0 | 0 |
181 | 205 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
511.9 | -236.5 | -236.5 | 0 | 0 | 0 |
-236.5 | 80.7 | 140.3 | 0 | 0 | 0 |
-236.5 | 140.3 | 80.7 | 0 | 0 | 0 |
0 | 0 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV53 GPa |
Bulk Modulus KV187 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH155 GPa |
Elastic Anisotropy67.95 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.6336 | 0.248 | 3 |
MnIn2W (mp-632623) | 0.6123 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.5826 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.6440 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.6403 | 0.474 | 3 |
VFeCoGe (mp-1063914) | 0.6940 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.6940 | 0.134 | 4 |
TiFeCoSi (mp-998971) | 0.6940 | 0.029 | 4 |
MnFeCoGe (mp-1018024) | 0.6940 | 0.007 | 4 |
VFeCoAs (mp-1066006) | 0.6940 | 0.221 | 4 |
SrMg3 (mp-1094320) | 0.1453 | 0.069 | 2 |
CeCd (mp-11291) | 0.1964 | 0.073 | 2 |
GdIn (mp-19819) | 0.0991 | 0.000 | 2 |
LaMg3 (mp-1094174) | 0.2256 | 0.001 | 2 |
CaMg (mp-1094998) | 0.2383 | 0.001 | 2 |
Mg (mp-1056351) | 0.0599 | 0.029 | 1 |
Sc (mp-10641) | 0.3129 | 0.102 | 1 |
Ca (mp-166) | 0.0169 | 0.021 | 1 |
Ca (mp-21) | 0.1096 | 0.024 | 1 |
Ba (mp-1096840) | 0.2080 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv |
Final Energy/Atom-4.0635 eV |
Corrected Energy-4.0635 eV
-4.0635 eV = -4.0635 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)