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 / Atom0.200 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.200 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. |
Density13.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Ir |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 178.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 71.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 109.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 181.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 27.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 60.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 142.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 213.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 46.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 231.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 239.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 160.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 27.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 80.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 178.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 91.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 170.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 27.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 68.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 208.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 178.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 124.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 92.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 46.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 45.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 54.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 122.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 46.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 22.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 195.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 205.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 318.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 60.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 56.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 125.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 239.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 27.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 23.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 115.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 205.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 273.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
602 | 100 | 250 | 0 | 0 | 0 |
100 | 733 | 79 | 0 | 0 | 0 |
250 | 79 | 479 | 0 | 0 | 0 |
0 | 0 | 0 | 106 | 0 | 0 |
0 | 0 | 0 | 0 | 287 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.2 | -1.1 | 0 | 0 | 0 |
-0.2 | 1.4 | -0.1 | 0 | 0 | 0 |
-1.1 | -0.1 | 2.7 | 0 | 0 | 0 |
0 | 0 | 0 | 9.4 | 0 | 0 |
0 | 0 | 0 | 0 | 3.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV199 GPa |
Bulk Modulus KV297 GPa |
Shear Modulus GR165 GPa |
Bulk Modulus KR293 GPa |
Shear Modulus GVRH182 GPa |
Bulk Modulus KVRH295 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3H4O5 (mp-30245) | 0.5419 | 0.014 | 3 |
Sr3WO6 (mp-769810) | 0.5819 | 0.000 | 3 |
Mg5H8O9 (mp-697921) | 0.5747 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.5185 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.5735 | 0.000 | 3 |
Ca2TeWO6 (mvc-5060) | 0.6388 | 0.263 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6204 | 0.000 | 4 |
Ca2MnWO6 (mvc-16535) | 0.7013 | 0.021 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.7192 | 0.015 | 4 |
Ca2NiWO6 (mvc-16546) | 0.6706 | 0.102 | 4 |
RhN2 (mp-20304) | 0.0940 | 0.098 | 2 |
RuN2 (mp-607371) | 0.2220 | 0.110 | 2 |
OsN2 (mp-21264) | 0.2207 | 0.272 | 2 |
CrN2 (mp-1080200) | 0.2909 | 0.266 | 2 |
FeN2 (mp-1080202) | 0.1509 | 0.137 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir N |
Final Energy/Atom-8.0474 eV |
Corrected Energy-48.2842 eV
-48.2842 eV = -48.2842 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)