Final Magnetic Moment0.000 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 / Atom1.684 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.002 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd3InC |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 0> | <1 0 0> | 189.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 302.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 327.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 214.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 262.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 160.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 189.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 189.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 267.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 321.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 340.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 302.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 196.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 214.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 262.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 340.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 262.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 189.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 189.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 302.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 196.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 302.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 340.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 214.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 262.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 264.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 264.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 189.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 75.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 53.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 262.1 |
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 |
---|---|---|---|
CsSnO3 (mp-984745) | 0.0068 | 0.265 | 3 |
RbErO3 (mp-975361) | 0.0068 | 0.241 | 3 |
Gd3InN (mp-637378) | 0.0045 | 0.000 | 3 |
Mn3GaN (mp-627439) | 0.0063 | 0.000 | 3 |
KWO3 (mp-1040472) | 0.0061 | 0.071 | 3 |
Ba2LuSbO6 (mp-647903) | 0.0128 | 2.228 | 4 |
Ba2GdSbO6 (mp-608408) | 0.0068 | 1.999 | 4 |
Sr2TaCrO6 (mp-31624) | 0.0158 | 0.003 | 4 |
Ca7Mg(CoO3)8 (mp-1076128) | 0.0189 | 0.186 | 4 |
La7SmV8O24 (mp-1076131) | 0.0181 | 0.130 | 4 |
Mn4N (mp-637576) | 0.0092 | 1.987 | 2 |
Nd2O3 (mp-33029) | 0.1101 | 0.929 | 2 |
Fe4P (mp-20885) | 0.1099 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.1101 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.1101 | 0.067 | 2 |
La7SmCrFe7O24 (mp-1099808) | 0.0201 | 0.133 | 5 |
K5Na3Ta5Nb3O24 (mp-1075953) | 0.0241 | 0.014 | 5 |
K5Na3Ta4Nb4O24 (mp-1076095) | 0.0231 | 0.017 | 5 |
La7SmCr2(FeO4)6 (mp-1076431) | 0.0113 | 0.121 | 5 |
K5Na3Ta7NbO24 (mp-1076413) | 0.0232 | 0.009 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7345 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 In_d C |
Final Energy/Atom-3.5723 eV |
Corrected Energy-17.8617 eV
-17.8617 eV = -17.8617 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)