Final Magnetic Moment0.017 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-0.518 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. |
Density8.56 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 0 0> | 193.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 273.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 141.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 166.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 310.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 232.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 291.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 278.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 55.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 141.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 145.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 219.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 55.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 248.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 158.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 291.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 173.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 55.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 273.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 66.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 148.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 219.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 333.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 77.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 204.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 112.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 55.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 148.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 51.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
86 | 16 | 40 | 0 | 0 | 0 |
16 | 86 | 40 | 0 | 0 | 0 |
40 | 40 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.6 | 2.1 | -11.3 | 0 | 0 | 0 |
2.1 | 16.6 | -11.3 | 0 | 0 | 0 |
-11.3 | -11.3 | 28.5 | 0 | 0 | 0 |
0 | 0 | 0 | 21.6 | 0 | 0 |
0 | 0 | 0 | 0 | 21.6 | 0 |
0 | 0 | 0 | 0 | 0 | 22.3 |
Shear Modulus GV37 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy1.45 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnIn2W (mp-632623) | 0.2634 | 0.704 | 3 |
ThInAg2 (mp-862932) | 0.2342 | 0.000 | 3 |
Na2SrFe (mp-631880) | 0.3092 | 0.952 | 3 |
GdCdPd2 (mp-866034) | 0.2970 | 1.289 | 3 |
UAl2Cu (mp-1064586) | 0.2906 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.3443 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.3443 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.3443 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.3443 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.3443 | 0.029 | 4 |
YbMg (mp-972352) | 0.0938 | 0.004 | 2 |
MgCr (mp-973060) | 0.1140 | 0.589 | 2 |
CeCd (mp-11291) | 0.1536 | 0.070 | 2 |
MnNi (mp-1797) | 0.0295 | 0.034 | 2 |
LaMg3 (mp-1094174) | 0.1243 | 0.000 | 2 |
Hg (mp-1017981) | 0.1773 | 0.001 | 1 |
Sc (mp-10641) | 0.0370 | 0.104 | 1 |
Ca (mp-21) | 0.2403 | 0.017 | 1 |
V (mp-146) | 0.2906 | 0.000 | 1 |
Ba (mp-1096840) | 0.1528 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ga_d |
Final Energy/Atom-2.8021 eV |
Corrected Energy-5.6042 eV
-5.6042 eV = -5.6042 eV (uncorrected energy)
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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)