Final Magnetic Moment6.766 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density8.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaCo13 + La3Co |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 197.6 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.003 | 207.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.004 | 153.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.008 | 197.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.011 | 89.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.011 | 22.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.012 | 65.9 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.013 | 207.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.013 | 65.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.020 | 65.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.021 | 87.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.024 | 22.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.024 | 148.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.028 | 197.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.028 | 22.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.029 | 285.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.031 | 320.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.031 | 320.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 1> | 0.033 | 164.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.033 | 285.5 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.033 | 153.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.034 | 197.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 1> | 0.034 | 164.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.034 | 123.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.035 | 200.0 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.038 | 220.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.038 | 22.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.039 | 138.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.040 | 197.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 1> | 0.040 | 164.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.041 | 80.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.044 | 138.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.045 | 123.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.045 | 123.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.046 | 260.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.047 | 326.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.050 | 87.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.051 | 138.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.053 | 311.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.055 | 242.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.059 | 69.3 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 0.061 | 89.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 1> | 0.064 | 328.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.065 | 260.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.068 | 153.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.070 | 285.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.072 | 69.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.074 | 153.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.075 | 140.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.076 | 311.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
148 | 124 | 111 | 0 | 0 | 5 |
124 | 148 | 110 | 0 | 0 | -4 |
111 | 110 | 228 | 0 | 0 | 1 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
5 | -4 | 1 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.2 | -20.1 | -3 | 0 | 0 | -12.2 |
-20.1 | 26.1 | -2.9 | 0 | 0 | 12.3 |
-3 | -2.9 | 7.3 | 0 | 0 | -0.3 |
0 | 0 | 0 | 27.7 | -0.1 | 0 |
0 | 0 | 0 | -0.1 | 27.7 | 0 |
-12.2 | 12.3 | -0.3 | 0 | 0 | 64.2 |
Shear Modulus GV30 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR131 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy1.99 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0422 | 0.105 | 3 |
CeGa3Pd2 (mp-3494) | 0.0820 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0170 | 0.080 | 3 |
CeAl3Pd2 (mp-4785) | 0.0540 | 0.000 | 3 |
LaGa3Pd2 (mp-21201) | 0.0146 | 0.000 | 3 |
CaZn5 (mp-1734) | 0.0151 | 0.000 | 2 |
LaCo5 (mp-1731) | 0.0145 | 0.026 | 2 |
BaPd5 (mp-2606) | 0.0141 | 0.000 | 2 |
PrZn5 (mp-12602) | 0.0146 | 0.008 | 2 |
CaCu5 (mp-1882) | 0.0143 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Co |
Final Energy/Atom-6.7636 eV |
Corrected Energy-40.5818 eV
-40.5818 eV = -40.5818 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)