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 / Atom0.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.228 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. |
Density15.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToOs + N2 |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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.
Apply Gaussian smoothing:
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> | 187.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 221.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 224.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 249.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 62.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 201.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 126.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 95.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 126.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 83.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 142.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 157.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 201.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 47.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 236.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 79.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 218.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 114.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 112.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 57.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 95.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 63.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 57.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 179.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 47.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 79.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 238.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 31.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 126.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 166.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 178.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 110.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 63.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 138.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 79.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 31.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 47.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 236.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 47.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 111.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 154.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 59.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 130.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 99.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 156.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
642 | 277 | 133 | 0 | 0 | 0 |
277 | 522 | 183 | 0 | 0 | 0 |
133 | 183 | 558 | 0 | 0 | 0 |
0 | 0 | 0 | 235 | 0 | 0 |
0 | 0 | 0 | 0 | 158 | 0 |
0 | 0 | 0 | 0 | 0 | 230 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -1 | -0.1 | 0 | 0 | 0 |
-1 | 2.7 | -0.6 | 0 | 0 | 0 |
-0.1 | -0.6 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 4.3 | 0 | 0 |
0 | 0 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | 0 | 0 | 4.4 |
Shear Modulus GV200 GPa |
Bulk Modulus KV323 GPa |
Shear Modulus GR190 GPa |
Bulk Modulus KR319 GPa |
Shear Modulus GVRH195 GPa |
Bulk Modulus KVRH321 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoN (mp-999503) | 0.5623 | 0.248 | 2 |
DySe (mp-7132) | 0.7092 | 0.514 | 2 |
WN (mp-972036) | 0.5309 | 0.290 | 2 |
TiI (mp-980194) | 0.6724 | 0.646 | 2 |
AgN (mp-1091417) | 0.7495 | 1.509 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv N |
Final Energy/Atom-9.3619 eV |
Corrected Energy-37.4476 eV
-37.4476 eV = -37.4476 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)