Final Magnetic Moment0.001 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 / Atom-0.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbN3 |
Band Gap3.795 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.000 | 117.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.000 | 64.5 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.001 | 135.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.001 | 151.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.004 | 132.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.005 | 250.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.005 | 270.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.005 | 273.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.006 | 132.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.006 | 147.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.007 | 312.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.008 | 151.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.011 | 107.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.013 | 151.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.015 | 73.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.015 | 279.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.016 | 30.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.018 | 135.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.018 | 234.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.018 | 294.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.018 | 107.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.018 | 235.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.019 | 294.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.019 | 150.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.019 | 202.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.020 | 279.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.020 | 121.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.021 | 162.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.021 | 250.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.023 | 235.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.024 | 29.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.026 | 29.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.026 | 338.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.026 | 324.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 0.027 | 208.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.028 | 130.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.028 | 294.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.029 | 130.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.029 | 73.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.029 | 235.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.031 | 14.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.031 | 279.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.031 | 309.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.032 | 236.3 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.032 | 101.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.034 | 212.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.035 | 257.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.035 | 212.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.036 | 221.0 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 0.036 | 234.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 5 | 8 | 0 | 0 | 0 |
5 | 30 | 8 | 0 | 0 | 0 |
8 | 8 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.3 | -4.8 | -4.4 | 0 | 0 | 0 |
-4.8 | 35.3 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 18.2 | 0 | 0 | 0 |
0 | 0 | 0 | 301 | 0 | 0 |
0 | 0 | 0 | 0 | 301 | 0 |
0 | 0 | 0 | 0 | 0 | 192.1 |
Shear Modulus GV9 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy3.35 |
Poisson's Ratio0.32 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv N |
Final Energy/Atom-6.6248 eV |
Corrected Energy-26.4993 eV
-26.4993 eV = -26.4993 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)