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-0.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density7.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoTe2 |
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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.003 | 167.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.005 | 197.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.014 | 166.6 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.020 | 230.3 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.022 | 129.3 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.024 | 104.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 0.024 | 129.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.025 | 326.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.025 | 124.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.032 | 166.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.034 | 124.9 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.038 | 129.3 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.039 | 277.0 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.056 | 209.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.060 | 146.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.062 | 104.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.067 | 277.0 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 0.068 | 104.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.072 | 83.7 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.072 | 221.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.075 | 221.7 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 0.088 | 290.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.091 | 97.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.092 | 272.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.092 | 201.5 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.108 | 186.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.111 | 146.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.129 | 167.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 0.135 | 129.3 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.135 | 316.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.137 | 355.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.139 | 158.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.142 | 100.7 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.146 | 302.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.147 | 39.6 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.150 | 258.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.157 | 355.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.157 | 104.7 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.160 | 302.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.170 | 134.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.170 | 320.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.173 | 33.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.178 | 197.0 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.182 | 97.0 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.183 | 158.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.190 | 186.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.205 | 146.5 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 0.217 | 302.2 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 0.219 | 98.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.222 | 251.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
141 | 56 | 56 | 0 | 0 | 0 |
56 | 159 | 41 | 0 | 0 | 0 |
56 | 41 | 154 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.2 | -2.6 | -2.7 | 0 | 0 | 0 |
-2.6 | 7.5 | -1.1 | 0 | 0 | 0 |
-2.7 | -1.1 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 26.5 | 0 | 0 |
0 | 0 | 0 | 0 | 25.7 | 0 |
0 | 0 | 0 | 0 | 0 | 18.1 |
Shear Modulus GV46 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3892 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.3831 | 0.000 | 3 |
CoSbS (mp-4962) | 0.3835 | 0.010 | 3 |
SnTePd (mp-567945) | 0.3364 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.3643 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4192 | 0.078 | 4 |
Li3Fe(SbO3)4 (mp-772701) | 0.4552 | 0.055 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.4421 | 0.064 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4800 | 0.672 | 4 |
Mn2FeWO6 (mp-1078277) | 0.4609 | 0.115 | 4 |
CoTe2 (mp-9945) | 0.1170 | 0.020 | 2 |
NiSb2 (mp-19895) | 0.2266 | 0.000 | 2 |
Te2Ru (mp-267) | 0.2349 | 0.000 | 2 |
FeTe2 (mp-19880) | 0.0163 | 0.000 | 2 |
FeSe2 (mp-760) | 0.2589 | 0.000 | 2 |
Li4MnCr(WO6)2 (mp-761370) | 0.6145 | 0.071 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.4579 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4980 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4545 | 0.058 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5956 | 0.033 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Te |
Final Energy/Atom-4.6518 eV |
Corrected Energy-27.9105 eV
-27.9105 eV = -27.9105 eV (uncorrected energy)
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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)