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 / Atom-0.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.475 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. |
Density7.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIrCl3 + 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 234.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 307.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 150.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 240.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 219.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 85.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 120.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 255.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 288.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 331.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 270.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 331.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 224.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 115.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 340.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 90.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 115.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 115.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 234.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 106.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 270.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 85.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 149.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 192.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 240.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.0 |
Al (mp-134) | <1 1 1> | <1 0 1> | 115.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 128.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 240.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 170.3 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 230.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 192.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 76.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 76.9 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 210.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 106.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCrO4 (mp-690470) | 0.0473 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0784 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0945 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.0702 | 0.000 | 3 |
Mg(BiO3)2 (mp-28447) | 0.1000 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2239 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2355 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2215 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2307 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2156 | 0.065 | 4 |
NiF2 (mp-559798) | 0.0286 | 0.000 | 2 |
MnO2 (mp-510408) | 0.0300 | 0.030 | 2 |
ZnF2 (mp-1873) | 0.0294 | 0.000 | 2 |
MgH2 (mp-23710) | 0.0339 | 0.000 | 2 |
HfO2 (mp-776532) | 0.0370 | 0.025 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir Cl |
Final Energy/Atom-4.1467 eV |
Corrected Energy-27.3361 eV
Uncorrected energy = -24.8801 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -27.3361 eV
|
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)