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 / Atom0.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density1.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 293.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 300.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 262.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 282.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 293.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 248.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 55.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 186.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 138.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 263.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 159.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 220.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 300.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 334.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 100.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 233.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 267.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 239.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 263.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 262.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 55.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 244.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 320.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 94.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 56.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 159.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 80.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 248.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 319.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 131.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 244.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 186.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 66.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 319.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 66.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 301.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
26 | 14 | 14 | 0 | 0 | 0 |
14 | 18 | 20 | 0 | 0 | 0 |
14 | 20 | 18 | -0 | 0 | 0 |
0 | 0 | -0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
60.2 | -21.5 | -21.5 | 0 | 0 | 0 |
-21.5 | -180.9 | 222.6 | 0.1 | 0 | 0 |
-21.5 | 222.6 | -180.9 | -0.1 | 0 | 0 |
0 | 0.1 | -0.1 | 55.6 | 0 | 0 |
0 | 0 | 0 | 0 | 62.7 | 0 |
0 | 0 | 0 | 0 | 0 | 62.7 |
Shear Modulus GV11 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR-11 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy-10.03 |
Poisson's Ratio0.50 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.6494 | 0.247 | 3 |
MnIn2W (mp-632623) | 0.6291 | 0.704 | 3 |
ThInAg2 (mp-862932) | 0.5994 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.6608 | 1.289 | 3 |
UAl2Cu (mp-1064586) | 0.6571 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.7108 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.7108 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.7108 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.7108 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.7108 | 0.029 | 4 |
SrMg3 (mp-1094320) | 0.1284 | 0.071 | 2 |
CeCd (mp-11291) | 0.2132 | 0.070 | 2 |
GdIn (mp-19819) | 0.0823 | 0.000 | 2 |
LaMg3 (mp-1094174) | 0.2424 | 0.000 | 2 |
CaMg (mp-1094998) | 0.2529 | 0.001 | 2 |
Cu (mp-1010136) | 0.0169 | 0.036 | 1 |
Mg (mp-1056351) | 0.0430 | 0.025 | 1 |
Sc (mp-10641) | 0.3297 | 0.104 | 1 |
Ca (mp-21) | 0.1264 | 0.017 | 1 |
Ba (mp-1096840) | 0.2245 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv |
Final Energy/Atom-1.9817 eV |
Corrected Energy-1.9817 eV
-1.9817 eV = -1.9817 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)