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-0.209 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density17.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 190.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 253.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 261.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 114.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 213.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 165.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 165.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 88.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 142.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 161.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 213.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 213.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 165.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 165.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 88.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 296.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 261.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 88.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 203.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 188.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 126.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 246.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 296.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 126.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 86.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 190.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 241.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 177.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 165.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 190.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 142.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 206.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
409 | 159 | 148 | 0 | 0 | 0 |
159 | 399 | 125 | 0 | 0 | 0 |
148 | 125 | 520 | 0 | 0 | 0 |
0 | 0 | 0 | 82 | 0 | 0 |
0 | 0 | 0 | 0 | 126 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -1 | -0.6 | 0 | 0 | 0 |
-1 | 3 | -0.4 | 0 | 0 | 0 |
-0.6 | -0.4 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 12.2 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV117 GPa |
Bulk Modulus KV244 GPa |
Shear Modulus GR107 GPa |
Bulk Modulus KR241 GPa |
Shear Modulus GVRH112 GPa |
Bulk Modulus KVRH243 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCeMg6 (mp-1099118) | 0.1436 | 0.149 | 3 |
Mg6SnB (mp-1099300) | 0.1657 | 0.448 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4150 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2801 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3987 | 0.193 | 4 |
Sm5Mg (mp-981747) | 0.1609 | 0.073 | 2 |
HfAu3 (mp-1079296) | 0.1629 | 0.000 | 2 |
Sc3Tc (mp-861889) | 0.1712 | 0.000 | 2 |
Ca2Mg (mp-1039340) | 0.1699 | 0.039 | 2 |
Tl (mp-972351) | 0.2666 | 0.000 | 1 |
Y (mp-1059189) | 0.2877 | 0.004 | 1 |
Er (mp-99) | 0.2902 | 0.007 | 1 |
Ho (mp-144) | 0.2902 | 0.010 | 1 |
Tm (mp-143) | 0.2934 | 0.004 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ir |
Final Energy/Atom-7.3153 eV |
Corrected Energy-29.2612 eV
-29.2612 eV = -29.2612 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)