Final Magnetic Moment0.001 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-0.261 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc3Co + ScCo |
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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.000 | 192.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.000 | 198.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.002 | 319.8 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 0> | 0.006 | 251.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.007 | 317.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.010 | 198.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.016 | 317.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.016 | 277.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.019 | 39.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.020 | 317.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.020 | 317.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.022 | 301.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.026 | 158.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.027 | 355.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.028 | 71.1 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.028 | 320.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.029 | 277.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.037 | 158.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.039 | 256.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.040 | 317.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.047 | 319.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.048 | 79.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.051 | 106.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.053 | 266.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.055 | 106.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.060 | 284.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.071 | 317.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.072 | 198.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.074 | 177.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.076 | 213.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.081 | 355.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.088 | 198.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.089 | 150.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.094 | 213.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.096 | 251.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.100 | 266.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.101 | 319.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.107 | 177.7 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.108 | 192.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.112 | 277.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.118 | 158.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.124 | 277.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.131 | 317.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.132 | 177.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.135 | 357.2 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.142 | 248.8 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.154 | 150.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.156 | 159.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 1> | 0.157 | 128.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.158 | 251.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 49 | 49 | 0 | 0 | 0 |
49 | 133 | 83 | 0 | 0 | 0 |
49 | 83 | 133 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 12.6 | -7.2 | 0 | 0 | 0 |
-1.7 | -7.2 | 12.6 | 0 | 0 | 0 |
0 | 0 | 0 | 48.5 | 0 | 0 |
0 | 0 | 0 | 0 | 621.5 | 0 |
0 | 0 | 0 | 0 | 0 | 621.5 |
Shear Modulus GV21 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy23.14 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.4734 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.4617 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.4993 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.5309 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.5133 | 0.063 | 3 |
Zr2Co (mp-628) | 0.2509 | 0.000 | 2 |
Mg2Pt (mp-13208) | 0.2816 | 0.000 | 2 |
Zr2Ir (mp-1077297) | 0.2332 | 0.000 | 2 |
Zr2Fe (mp-1159) | 0.1561 | 0.002 | 2 |
In2Ir (mp-22812) | 0.3428 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Co |
Final Energy/Atom-6.8517 eV |
Corrected Energy-41.1104 eV
-41.1104 eV = -41.1104 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)