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-0.612 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. |
Density14.40 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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 223.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 144.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 247.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 47.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 52.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 27.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 271.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 134.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 271.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 285.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 214.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 116.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 116.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 185.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 155.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 42.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 27.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 97.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 157.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.4 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 215.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 155.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 213.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 55.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 188.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 271.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 215.3 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 291.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 211.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 128.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 134.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 271.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 114.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 194.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 58.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 128.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 97.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
397 | 135 | 132 | 0 | 0 | 0 |
135 | 372 | 132 | 0 | 0 | 0 |
132 | 132 | 446 | 0 | 0 | 0 |
0 | 0 | 0 | 103 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.9 | -0.6 | 0 | 0 | 0 |
-0.9 | 3.3 | -0.7 | 0 | 0 | 0 |
-0.6 | -0.7 | 2.6 | 0 | 0 | 0 |
0 | 0 | 0 | 9.7 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV116 GPa |
Bulk Modulus KV224 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR222 GPa |
Shear Modulus GVRH115 GPa |
Bulk Modulus KVRH223 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2916 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1211 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3549 | 0.193 | 4 |
Mg3Cd (mp-1039426) | 0.0692 | 0.049 | 2 |
MgZn3 (mp-1094430) | 0.0763 | 0.081 | 2 |
MgCd2 (mp-1094804) | 0.0773 | 0.002 | 2 |
Mg2Cd (mp-1094985) | 0.0668 | 0.027 | 2 |
K (mp-972981) | 0.1325 | 0.008 | 1 |
Y (mp-1059189) | 0.0955 | 0.003 | 1 |
Dy (mp-88) | 0.1373 | 0.019 | 1 |
Y (mp-112) | 0.1373 | 0.003 | 1 |
Tm (mp-143) | 0.1375 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Pt |
Final Energy/Atom-8.6984 eV |
Corrected Energy-34.7935 eV
-34.7935 eV = -34.7935 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)