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-0.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.199 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToICl + ICl3 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | -0.001 | 253.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | -0.001 | 126.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | -0.001 | 253.4 |
Cu (mp-30) | <1 1 1> | <1 1 1> | -0.001 | 160.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | -0.001 | 190.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | -0.000 | 63.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | -0.000 | 63.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.000 | 316.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.000 | 253.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.000 | 173.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.000 | 195.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.000 | 316.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.000 | 63.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.000 | 288.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.001 | 342.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.001 | 63.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.001 | 190.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.001 | 316.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.001 | 63.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.001 | 195.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.001 | 316.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.001 | 342.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.001 | 63.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.002 | 144.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.002 | 253.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.002 | 63.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.002 | 63.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.002 | 160.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.003 | 316.8 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.003 | 288.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.003 | 190.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.003 | 63.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.003 | 242.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.003 | 126.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 311.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.003 | 277.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.004 | 253.4 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.004 | 216.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.004 | 316.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.004 | 173.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.004 | 253.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.004 | 316.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.005 | 316.8 |
MoS2 (mp-1434) | <1 1 0> | <1 1 1> | 0.005 | 240.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.005 | 316.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.005 | 173.2 |
CaF2 (mp-2741) | <1 1 1> | <1 0 1> | 0.005 | 216.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.005 | 190.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.005 | 63.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.005 | 242.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | -0 | -0 | 0 | 0 | 0 |
-0 | 0 | 0 | 0 | 0 | 0 |
-0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.4 | 1.8 | 1.8 | 0 | 0 | 0 |
1.8 | -625 | 2231.4 | 0 | 0 | 0 |
1.8 | 2231.4 | -625 | 0 | 0 | 0 |
0 | 0 | 0 | 1418.8 | 0 | 0 |
0 | 0 | 0 | 0 | 19870.3 | 0 |
0 | 0 | 0 | 0 | 0 | 19870.3 |
Shear Modulus GV5 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR0 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy194.01 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: I Cl |
Final Energy/Atom-1.7296 eV |
Corrected Energy-10.3779 eV
-10.3779 eV = -10.3779 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)