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-0.087 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density20.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe3Ir |
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 MauguinI4/mmm [139] |
Hall-I 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 320.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 216.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 216.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 170.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 86.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 303.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 170.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 239.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 129.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 216.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 91.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 228.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 289.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 273.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 228.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 239.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 244.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 216.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 259.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 335.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 273.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 228.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 304.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 198.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
552 | 282 | 273 | 0 | 0 | 0 |
282 | 552 | 273 | 0 | 0 | 0 |
273 | 273 | 580 | 0 | 0 | 0 |
0 | 0 | 0 | 256 | 0 | 0 |
0 | 0 | 0 | 0 | 256 | 0 |
0 | 0 | 0 | 0 | 0 | 278 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -1 | -0.8 | 0 | 0 | 0 |
-1 | 2.7 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 3.9 | 0 | 0 |
0 | 0 | 0 | 0 | 3.9 | 0 |
0 | 0 | 0 | 0 | 0 | 3.6 |
Shear Modulus GV215 GPa |
Bulk Modulus KV371 GPa |
Shear Modulus GR197 GPa |
Bulk Modulus KR371 GPa |
Shear Modulus GVRH206 GPa |
Bulk Modulus KVRH371 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1044 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0451 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0083 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0371 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0128 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2111 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3570 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3986 | 0.193 | 4 |
Tb3Er (mp-980385) | 0.0009 | 0.022 | 2 |
Mg3Cr (mp-978277) | 0.0011 | 0.277 | 2 |
TbY3 (mp-972170) | 0.0009 | 0.026 | 2 |
TlPd3 (mp-569785) | 0.0011 | 0.028 | 2 |
Ca3Mg (mp-1094735) | 0.0004 | 0.040 | 2 |
As (mp-1096826) | 0.0071 | 0.559 | 1 |
Sc (mp-36) | 0.0048 | 0.048 | 1 |
Hg (mp-753304) | 0.0080 | 0.012 | 1 |
Th (mp-37) | 0.0018 | 0.000 | 1 |
Dy (mp-10750) | 0.0068 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Ir |
Final Energy/Atom-11.6298 eV |
Corrected Energy-46.5191 eV
-46.5191 eV = -46.5191 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)