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 / Atom-0.333 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. |
Density8.24 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 1 0> | 307.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 242.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 194.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 224.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 194.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 224.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 291.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 84.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 127.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 226.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 333.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 59.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 64.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 212.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 127.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 64.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 194.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 296.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 339.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 117.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 178.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 190.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 156.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 242.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 308.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 113.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 127.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 64.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 127.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 226.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 194.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 89.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 307.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 127.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 113.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 113.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 119.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 134.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 297.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 113.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 60 | 57 | 0 | 0 | 0 |
60 | 78 | 50 | 0 | 0 | 0 |
57 | 50 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.4 | -14.4 | -6.8 | 0 | 0 | 0 |
-14.4 | 28 | -6.2 | 0 | 0 | 0 |
-6.8 | -6.2 | 17.6 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 36.6 | 0 |
0 | 0 | 0 | 0 | 0 | 28.5 |
Shear Modulus GV24 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr2CoP (mp-29152) | 0.7222 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.7445 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.7220 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.2841 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.6872 | 0.106 | 4 |
GdNi (mp-542632) | 0.1135 | 0.000 | 2 |
TbNi (mp-999130) | 0.0665 | 0.001 | 2 |
PrNi (mp-11799) | 0.1222 | 0.000 | 2 |
NdNi (mp-999339) | 0.0794 | 0.000 | 2 |
LaNi (mp-1064719) | 0.0916 | 0.000 | 2 |
Si (mp-1001113) | 0.7104 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ni_pv |
Final Energy/Atom-5.5818 eV |
Corrected Energy-22.3270 eV
-22.3270 eV = -22.3270 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)