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-0.893 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrI2 |
Band Gap0.247 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 0.005 | 259.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.007 | 308.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.010 | 246.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 0.012 | 194.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 0.014 | 259.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.017 | 235.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 0.019 | 323.7 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.022 | 246.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.025 | 184.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.029 | 264.2 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.029 | 246.5 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.032 | 308.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.033 | 184.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.033 | 156.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.038 | 184.9 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.039 | 308.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.041 | 308.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.042 | 276.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.043 | 156.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 -1> | 0.044 | 259.8 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 0.050 | 276.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 0.054 | 129.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.061 | 261.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.062 | 184.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.065 | 209.2 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.065 | 183.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.074 | 207.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.076 | 340.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 0.079 | 323.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.082 | 308.2 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.083 | 78.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 -1> | 0.086 | 323.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.090 | 313.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.095 | 246.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 0.102 | 323.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 0.109 | 194.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.114 | 225.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.115 | 225.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.115 | 276.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.118 | 308.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 0.121 | 323.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.121 | 366.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.121 | 246.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.121 | 246.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.122 | 183.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.128 | 308.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.134 | 276.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 0.135 | 194.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.136 | 287.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 0.137 | 323.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 1 | 2 | 0 | 0 | 0 |
1 | 74 | 9 | 0 | -0 | 0 |
2 | 9 | 69 | 0 | -0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | -0 | -0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
348.7 | -5.8 | -8.8 | 0 | -12.1 | 0 |
-5.8 | 13.9 | -1.7 | 0 | 3.7 | 0 |
-8.8 | -1.7 | 14.9 | 0 | 6 | 0 |
0 | 0 | 0 | 37.4 | 0 | -8.5 |
-12.1 | 3.7 | 6 | 0 | 2033.4 | 0 |
0 | 0 | 0 | -8.5 | 0 | 5341 |
Shear Modulus GV14 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy114.67 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbTe4Ir (mp-505164) | 0.5427 | 0.000 | 3 |
TaTe4Ir (mp-17287) | 0.5392 | 0.000 | 3 |
Sb2MoSe (mp-29912) | 0.6609 | 0.000 | 3 |
BaYbSn3 (mp-571479) | 0.6759 | 0.000 | 3 |
BaCaSn3 (mp-583645) | 0.6735 | 0.000 | 3 |
Te2Mo (mp-7459) | 0.2922 | 0.015 | 2 |
DyBr2 (mp-30025) | 0.6209 | 0.203 | 2 |
ZrI2 (mp-570506) | 0.0277 | 0.000 | 2 |
Te2W (mp-22693) | 0.3183 | 0.000 | 2 |
Tl2Te3 (mp-680731) | 0.6477 | 0.047 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv I |
Final Energy/Atom-4.7578 eV |
Corrected Energy-57.0937 eV
-57.0937 eV = -57.0937 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)