Final Magnetic Moment0.397 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-0.183 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density8.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaCd11 + La13Cd58 |
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 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 270.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 270.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 270.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 102.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 177.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 204.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 270.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 102.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 90.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 270.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 270.4 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 136.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 270.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 270.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 90.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 270.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 270.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 270.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 102.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 90.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 177.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 270.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 90.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 270.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 90.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 270.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y(Al5Fe)2 (mp-16744) | 0.7159 | 0.000 | 3 |
Yb(Al5Fe)2 (mp-12789) | 0.7215 | 0.000 | 3 |
Ce(Al5Ru)2 (mp-31364) | 0.6531 | 0.000 | 3 |
U(Al5Fe)2 (mp-20548) | 0.6884 | 0.000 | 3 |
Th(Al5Fe)2 (mp-568030) | 0.6767 | 0.000 | 3 |
Ce2Zn17 (mp-978252) | 0.2607 | 0.010 | 2 |
Tb2Zn17 (mp-30880) | 0.2720 | 0.002 | 2 |
Dy2Zn17 (mp-570071) | 0.2854 | 0.002 | 2 |
La2Mg17 (mp-30752) | 0.2692 | 0.002 | 2 |
U2Zn17 (mp-569518) | 0.2142 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cd |
Final Energy/Atom-1.5139 eV |
Corrected Energy-57.5276 eV
-57.5276 eV = -57.5276 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)