Final Magnetic Moment0.017 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-0.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.135 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. |
Density7.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3Se4 + Co9Se8 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 281.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 281.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 195.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 169.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 146.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 236.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 360.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 284.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 195.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 33.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 32.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 56.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 157.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 284.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 241.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 270.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 162.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 227.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 191.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 262.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 319.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 309.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 360.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 284.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 227.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 349.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 87.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 350.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 262.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 214.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 227.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
221 | 138 | 133 | 0 | 0 | 0 |
138 | 221 | 133 | 0 | 0 | 0 |
133 | 133 | 269 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -3.9 | -2.2 | 0 | 0 | 0 |
-3.9 | 8.2 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 33.4 | 0 | 0 |
0 | 0 | 0 | 0 | 33.4 | 0 |
0 | 0 | 0 | 0 | 0 | 24.2 |
Shear Modulus GV41 GPa |
Bulk Modulus KV169 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR167 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH168 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.5635 | 0.149 | 3 |
LiNi9S10 (mp-676685) | 0.4042 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.3395 | 0.102 | 3 |
Ni2SbTe (mp-676310) | 0.6744 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.4928 | 0.043 | 3 |
VS (mp-849065) | 0.0589 | 0.244 | 2 |
NiSe (mp-662) | 0.1577 | 0.053 | 2 |
CoAs (mp-15679) | 0.1474 | 0.031 | 2 |
VTe (mp-10256) | 0.1333 | 0.150 | 2 |
CrSb (mp-1641) | 0.1132 | 0.098 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Se |
Final Energy/Atom-5.4460 eV |
Corrected Energy-21.7841 eV
-21.7841 eV = -21.7841 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)