Final Magnetic Moment0.068 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-0.182 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. |
Density8.37 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*
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 206.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 77.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 116.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 51.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 326.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 169.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 232.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 155.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 232.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 258.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 252.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 335.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 186.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 206.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 96.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 335.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 84.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 296.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 296.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 296.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 155.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 335.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 129.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 155.0 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 258.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 96.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 129.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 368.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 206.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 161.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 93.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 213.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 329.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 206.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 326.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 169.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 326.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 232.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 206.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 232.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 213.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
281 | 99 | 100 | 0 | 0 | 0 |
99 | 290 | 107 | 0 | 0 | 0 |
100 | 107 | 268 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1 | -1.2 | 0 | 0 | 0 |
-1 | 4.3 | -1.3 | 0 | 0 | 0 |
-1.2 | -1.3 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.2 | 0 |
0 | 0 | 0 | 0 | 0 | 26.1 |
Shear Modulus GV77 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH73 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.30 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Cu_pv Ge_d |
Final Energy/Atom-5.6940 eV |
Corrected Energy-56.9399 eV
-56.9399 eV = -56.9399 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)