Final Magnetic Moment0.020 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 / Atom0.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.573 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. |
Density4.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaP |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 1> | 119.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 194.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 284.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 296.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 121.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 197.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 202.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 194.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 224.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 282.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 67.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 201.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 215.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 119.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 144.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 284.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 152.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 229.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 239.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 217.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 134.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 230.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 335.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 194.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 119.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 221.7 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 201.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 76.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 161.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 54 | 13 | 0 | 0 | 0 |
54 | 169 | 13 | 0 | 0 | 0 |
13 | 13 | 178 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -2.1 | -0.3 | 0 | 0 | 0 |
-2.1 | 6.6 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 35.7 | 0 | 0 |
0 | 0 | 0 | 0 | 35.7 | 0 |
0 | 0 | 0 | 0 | 0 | 114.8 |
Shear Modulus GV42 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy4.04 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCdO2 (mp-1018032) | 0.0629 | 0.028 | 3 |
CePrO2 (mp-755658) | 0.0556 | 0.041 | 3 |
PrNdO2 (mp-755431) | 0.0562 | 0.086 | 3 |
CaAgO2 (mp-997030) | 0.0629 | 0.031 | 3 |
AgSbTe2 (mp-12359) | 0.0612 | 0.083 | 3 |
PdO (mp-10728) | 0.0508 | 0.450 | 2 |
GaAs (mp-10048) | 0.0514 | 0.421 | 2 |
AlAs (mp-988939) | 0.0543 | 0.624 | 2 |
UN (mp-1865) | 0.0606 | 0.000 | 2 |
PdN (mp-1009548) | 0.0602 | 0.939 | 2 |
K (mp-998881) | 0.0606 | 0.120 | 1 |
Bi (mp-567597) | 0.0678 | 0.046 | 1 |
U (mp-1056699) | 0.0598 | 0.166 | 1 |
S (mp-10869) | 0.0627 | 0.626 | 1 |
P (mp-53) | 0.0485 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d P |
Final Energy/Atom-4.0566 eV |
Corrected Energy-8.1132 eV
-8.1132 eV = -8.1132 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)