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 / Atom0.150 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density12.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Ir |
Band Gap0.384 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.043 | 192.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.045 | 156.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.045 | 342.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 0.072 | 218.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.075 | 299.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.093 | 284.3 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 0.097 | 255.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.102 | 120.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 0.105 | 142.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 0.112 | 113.7 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 0.114 | 85.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.120 | 192.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.120 | 232.2 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.125 | 273.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 0.135 | 182.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.135 | 192.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.137 | 96.3 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 0.142 | 291.7 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.146 | 113.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.149 | 216.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.151 | 366.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.151 | 273.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.160 | 251.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.166 | 120.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.168 | 45.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.170 | 192.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.174 | 120.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.179 | 192.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 0.180 | 218.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.187 | 120.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 -1> | 0.190 | 145.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.200 | 192.6 |
C (mp-48) | <0 0 1> | <1 0 -1> | 0.203 | 85.3 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 0.212 | 68.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.217 | 114.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.219 | 114.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.219 | 216.6 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.221 | 91.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 0.223 | 113.7 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 0.224 | 113.7 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.238 | 159.8 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.240 | 366.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.243 | 216.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.245 | 45.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 -1> | 0.250 | 255.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 1> | 0.257 | 165.9 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.259 | 234.5 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 0.263 | 113.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 0.266 | 298.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.274 | 120.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
719 | 113 | 166 | 0 | 69 | 0 |
113 | 805 | 128 | 0 | 26 | 0 |
166 | 128 | 735 | 0 | -16 | 0 |
0 | 0 | 0 | 161 | 0 | 30 |
69 | 26 | -16 | 0 | 182 | 0 |
0 | 0 | 0 | 30 | 0 | 144 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.5 | -0.1 | -0.3 | 0 | -0.6 | 0 |
-0.1 | 1.3 | -0.2 | 0 | -0.1 | 0 |
-0.3 | -0.2 | 1.5 | 0 | 0.3 | 0 |
0 | 0 | 0 | 6.5 | 0 | -1.3 |
-0.6 | -0.1 | 0.3 | 0 | 5.8 | 0 |
0 | 0 | 0 | -1.3 | 0 | 7.2 |
Shear Modulus GV221 GPa |
Bulk Modulus KV341 GPa |
Shear Modulus GR191 GPa |
Bulk Modulus KR337 GPa |
Shear Modulus GVRH206 GPa |
Bulk Modulus KVRH339 GPa |
Elastic Anisotropy0.78 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3H4O5 (mp-30245) | 0.6188 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.6154 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.6584 | 0.020 | 3 |
Ni(HO)2 (mp-32403) | 0.6560 | 0.011 | 3 |
Mg(HO)2 (mp-30247) | 0.6474 | 0.000 | 3 |
Ba3TaAs3O (mp-18090) | 0.7046 | 0.000 | 4 |
Ba3NbAs3O (mp-18177) | 0.7167 | 0.000 | 4 |
Sr3TaAs3O (mp-18199) | 0.7225 | 0.000 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.7156 | 0.000 | 4 |
TiFe(BiO3)2 (mp-560185) | 0.7283 | 0.015 | 4 |
RhN2 (mp-20304) | 0.5493 | 0.098 | 2 |
RhN2 (mp-567617) | 0.2047 | 0.099 | 2 |
OsN2 (mp-568862) | 0.4015 | 0.271 | 2 |
IrN2 (mp-13076) | 0.5371 | 0.200 | 2 |
FeN2 (mp-1080202) | 0.5510 | 0.137 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir N |
Final Energy/Atom-8.0978 eV |
Corrected Energy-97.1742 eV
-97.1742 eV = -97.1742 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)