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 / Atom0.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density7.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Ru |
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 MauguinPnnm [58] |
Hall-P 2 2n |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 69.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 261.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 174.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 139.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 60.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 147.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 26.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 174.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 46.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 122.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 174.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 100.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 89.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 26.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 142.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 208.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 92.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 67.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 23.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 162.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 81.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 157.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 170.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 139.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 122.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 174.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 53.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 46.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 162.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 214.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 308.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 46.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 60.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 55.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 133.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 147.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 23.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
606 | 161 | 216 | 0 | 0 | 0 |
161 | 745 | 98 | 0 | 0 | 0 |
216 | 98 | 439 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 259 | 0 |
0 | 0 | 0 | 0 | 0 | 90 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.3 | -0.9 | 0 | 0 | 0 |
-0.3 | 1.4 | -0.2 | 0 | 0 | 0 |
-0.9 | -0.2 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 3.9 | 0 |
0 | 0 | 0 | 0 | 0 | 11.1 |
Shear Modulus GV176 GPa |
Bulk Modulus KV304 GPa |
Shear Modulus GR139 GPa |
Bulk Modulus KR292 GPa |
Shear Modulus GVRH157 GPa |
Bulk Modulus KVRH298 GPa |
Elastic Anisotropy1.39 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4Ta2O9 (mp-769268) | 0.6607 | 0.032 | 3 |
Mg(HO)2 (mp-626143) | 0.6434 | 0.009 | 3 |
Mg2H2O3 (mp-30244) | 0.6561 | 0.020 | 3 |
Ni(HO)2 (mp-32403) | 0.6569 | 0.011 | 3 |
Mg(HO)2 (mp-30247) | 0.6504 | 0.000 | 3 |
Ca2TeWO6 (mvc-5060) | 0.7179 | 0.263 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6630 | 0.000 | 4 |
RhN2 (mp-20304) | 0.2471 | 0.107 | 2 |
ReN2 (mp-1019077) | 0.4963 | 0.047 | 2 |
IrN2 (mp-13076) | 0.2220 | 0.200 | 2 |
OsN2 (mp-21264) | 0.0801 | 0.272 | 2 |
FeN2 (mp-1080202) | 0.1628 | 0.140 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv N |
Final Energy/Atom-8.2836 eV |
Corrected Energy-49.7013 eV
-49.7013 eV = -49.7013 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)