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 / Atom0.708 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.708 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. |
Density14.86 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | 320.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 269.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 350.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 204.2 |
C (mp-48) | <1 1 1> | <1 1 0> | 166.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 252.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 119.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 214.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 166.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 214.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 190.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 262.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 204.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 168.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 151.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 214.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 204.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 87.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 303.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 145.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 286.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 204.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 190.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 214.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 47.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 166.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 214.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 204.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 168.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 23.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 47.6 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 303.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 29.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 33.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 285.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 214.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 214.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 214.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 134.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
273 | 202 | 202 | 0 | 0 | 0 |
202 | 273 | 202 | 0 | 0 | 0 |
202 | 202 | 273 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -4.2 | -4.2 | 0 | 0 | 0 |
-4.2 | 9.8 | -4.2 | 0 | 0 | 0 |
-4.2 | -4.2 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.6 | 0 |
0 | 0 | 0 | 0 | 0 | 16.6 |
Shear Modulus GV50 GPa |
Bulk Modulus KV225 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR225 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiO (mp-755300) | 0.0000 | 0.113 | 2 |
TcN (mp-1019319) | 0.0000 | 0.000 | 2 |
ReN (mp-1019052) | 0.0000 | 0.000 | 2 |
OsN (mp-1018849) | 0.0000 | 0.461 | 2 |
NbO (mp-2311) | 0.0000 | 0.000 | 2 |
I (mp-601148) | 0.2509 | 0.132 | 1 |
Br (mp-1010048) | 0.3849 | 0.201 | 1 |
C (mp-1056957) | 0.6967 | 2.616 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir N |
Final Energy/Atom-7.6878 eV |
Corrected Energy-46.1270 eV
-46.1270 eV = -46.1270 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)