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-0.337 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. |
Density5.88 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 MauguinAmm2 [38] |
HallA 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.001 | 138.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.002 | 172.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.002 | 172.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 0.009 | 126.2 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.014 | 311.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.017 | 138.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.017 | 138.3 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.022 | 172.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.023 | 107.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.038 | 138.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 0.039 | 80.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.045 | 307.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 0.056 | 190.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.066 | 64.5 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.070 | 107.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.071 | 189.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.082 | 242.3 |
C (mp-66) | <1 1 0> | <0 1 1> | 0.084 | 53.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.085 | 107.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 0.085 | 161.6 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 0.086 | 252.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 0.088 | 107.7 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 1> | 0.093 | 269.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.096 | 190.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.099 | 81.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.102 | 226.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.104 | 69.1 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 0.106 | 172.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.106 | 258.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.112 | 324.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.115 | 279.7 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.128 | 64.5 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.134 | 193.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 0.135 | 126.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.137 | 193.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.139 | 189.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.142 | 178.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 0.158 | 190.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.162 | 69.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.164 | 188.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.165 | 145.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 0.165 | 134.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.173 | 215.1 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.181 | 275.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 0.187 | 126.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.192 | 69.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.193 | 190.9 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 0.196 | 53.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.196 | 138.3 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.197 | 114.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
385 | 163 | 74 | 0 | 0 | 0 |
163 | 315 | 93 | 0 | 0 | 0 |
74 | 93 | 218 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 131 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -1.6 | -0.5 | 0 | 0 | 0 |
-1.6 | 4.4 | -1.3 | 0 | 0 | 0 |
-0.5 | -1.3 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV97 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR159 GPa |
Shear Modulus GVRH95 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoCoC2 (mp-9241) | 0.0385 | 0.000 | 3 |
DyCoC2 (mp-3847) | 0.0287 | 0.000 | 3 |
TbCoC2 (mp-5106) | 0.0134 | 0.000 | 3 |
GdCoC2 (mp-1018146) | 0.0498 | 0.000 | 3 |
ErCoC2 (mp-13501) | 0.0539 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co C |
Final Energy/Atom-8.3444 eV |
Corrected Energy-33.3775 eV
Uncorrected energy = -33.3775 eV
Corrected energy = -33.3775 eV
|
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)