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 / Atom0.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density7.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRh + 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 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) | <1 0 0> | <1 0 0> | 140.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 231.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 231.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 127.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 111.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 180.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 60.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 122.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 163.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 46.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 278.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 195.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 27.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 80.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 92.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 41.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 27.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 69.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 145.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 104.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 163.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 235.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 122.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 195.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 104.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 46.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 278.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 23.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 27.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 250.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 209.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 27.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 181.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 46.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 292.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 125.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 57.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
400 | 115 | 183 | 0 | 0 | 0 |
115 | 561 | 78 | 0 | 0 | 0 |
183 | 78 | 254 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 184 | 0 |
0 | 0 | 0 | 0 | 0 | 108 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.4 | -2.6 | 0 | 0 | 0 |
-0.4 | 1.9 | -0.3 | 0 | 0 | 0 |
-2.6 | -0.3 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 5.4 | 0 |
0 | 0 | 0 | 0 | 0 | 9.3 |
Shear Modulus GV128 GPa |
Bulk Modulus KV219 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR200 GPa |
Shear Modulus GVRH115 GPa |
Bulk Modulus KVRH209 GPa |
Elastic Anisotropy1.36 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3H4O5 (mp-30245) | 0.4829 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.5169 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.4655 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.5136 | 0.000 | 3 |
Co(HO)2 (mp-25489) | 0.5352 | 0.037 | 3 |
Ca2TeWO6 (mvc-5060) | 0.6529 | 0.263 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6404 | 0.000 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.6671 | 0.018 | 4 |
CdHClO (mp-644222) | 0.7125 | 0.000 | 4 |
Ca2NiWO6 (mvc-16546) | 0.7014 | 0.102 | 4 |
RuN2 (mp-607371) | 0.2471 | 0.110 | 2 |
IrN2 (mp-13076) | 0.0940 | 0.200 | 2 |
OsN2 (mp-21264) | 0.2734 | 0.272 | 2 |
CrN2 (mp-1080200) | 0.2799 | 0.266 | 2 |
FeN2 (mp-1080202) | 0.2109 | 0.137 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv N |
Final Energy/Atom-7.6494 eV |
Corrected Energy-45.8965 eV
-45.8965 eV = -45.8965 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)