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 / Atom0.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density7.65 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0> | 231.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 277.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 254.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 254.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 118.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 79.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 162.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 79.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 162.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 254.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 197.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 162.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 275.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 292.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 134.1 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 182.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 201.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 84.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 79.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 69.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 347.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 208.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.0 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 183.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 255.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 158.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 56.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 208.3 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 254.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 162.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 275.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 45.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 138.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 254.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 115.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 45.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 197.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 183.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 169.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 109.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 218.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
437 | 76 | 104 | 0 | 78 | 0 |
76 | 566 | 82 | 0 | 17 | 0 |
104 | 82 | 460 | 0 | -8 | 0 |
0 | 0 | 0 | 103 | 0 | 19 |
78 | 17 | -8 | 0 | 83 | 0 |
0 | 0 | 0 | 19 | 0 | 91 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.0 | -0.2 | -0.7 | 0 | -2.8 | 0 |
-0.2 | 1.8 | -0.3 | 0 | -0.2 | 0 |
-0.7 | -0.3 | 2.4 | 0 | 0.9 | 0 |
0 | 0 | 0 | 10.1 | 0 | -2.1 |
-2.8 | -0.2 | 0.9 | 0 | 14.7 | 0 |
0 | 0 | 0 | -2.1 | 0 | 11.4 |
Shear Modulus GV136 GPa |
Bulk Modulus KV221 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR206 GPa |
Shear Modulus GVRH121 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy1.50 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3H4O5 (mp-30245) | 0.5271 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.5303 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.5642 | 0.020 | 3 |
Ni(HO)2 (mp-32403) | 0.5676 | 0.011 | 3 |
Co(HO)2 (mp-25489) | 0.5652 | 0.037 | 3 |
Ca2TeWO6 (mvc-5060) | 0.6979 | 0.263 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6922 | 0.000 | 4 |
CdHClO (mp-644222) | 0.7067 | 0.000 | 4 |
RhN2 (mp-20304) | 0.5024 | 0.098 | 2 |
IrN2 (mp-415) | 0.2047 | 0.150 | 2 |
OsN2 (mp-568862) | 0.4242 | 0.271 | 2 |
IrN2 (mp-13076) | 0.5169 | 0.200 | 2 |
FeN2 (mp-1080202) | 0.5387 | 0.137 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv N |
Final Energy/Atom-7.6489 eV |
Corrected Energy-91.7872 eV
-91.7872 eV = -91.7872 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)