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-0.518 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdAl4Co + AlCo |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 290.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 245.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 245.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 296.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 245.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 218.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 290.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 290.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 98.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 290.9 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 123.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 143.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 245.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 290.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 98.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 290.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 218.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 218.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 218.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 247.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 218.2 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 290.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 218.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 123.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 296.2 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 290.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 296.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 296.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 290.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 218.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 218.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 122.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 290.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 296.2 |
Si (mp-149) | <1 1 0> | <0 1 0> | 290.9 |
C (mp-48) | <0 0 1> | <1 0 1> | 158.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 290.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 98.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 290.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 197.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 122.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 290.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 218.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 218.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 174.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu2(Ga3Rh)3 (mp-645591) | 0.3856 | 0.000 | 3 |
Sm2(Ga3Co)3 (mp-1005789) | 0.3970 | 0.000 | 3 |
U2(Al3Co)3 (mp-641651) | 0.2899 | 0.092 | 3 |
Gd2(Al3Ir)3 (mp-569472) | 0.2606 | 0.568 | 3 |
Y2(Al3Co)3 (mp-11486) | 0.1120 | 0.000 | 3 |
Mn4Si7 (mp-568121) | 0.7344 | 0.000 | 2 |
Mg2Si (mp-1074613) | 0.7279 | 0.212 | 2 |
Mg2Si (mp-1074667) | 0.6965 | 0.164 | 2 |
Mg2Si (mp-1074772) | 0.7191 | 0.221 | 2 |
Mg2Si (mp-1074770) | 0.7076 | 0.241 | 2 |
Rb (mp-569688) | 0.7093 | 0.062 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Al Co |
Final Energy/Atom-5.1307 eV |
Corrected Energy-143.6597 eV
-143.6597 eV = -143.6597 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)