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 / Atom-0.955 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdTe3 + K2Te3 + KNd3Te8 |
Band Gap0.163 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 MauguinP4/nbm [125] |
HallP 4 2 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 338.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 250.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 289.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 241.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 316.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 265.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 313.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 144.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 237.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 241.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 237.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 250.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 250.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 193.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 313.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 313.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 144.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 250.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 313.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 237.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 187.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 125.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 265.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 241.4 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 237.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 250.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 313.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 144.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 250.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 125.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 265.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 187.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 193.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 125.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 177.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 241.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 316.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 241.4 |
C (mp-66) | <1 0 0> | <1 0 1> | 316.2 |
C (mp-66) | <1 1 1> | <1 1 0> | 88.5 |
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 |
---|---|---|---|
RbPrTe4 (mp-7199) | 0.2130 | 0.000 | 3 |
KGdTe4 (mp-542281) | 0.0877 | 0.000 | 3 |
KPrTe4 (mp-11132) | 0.0527 | 0.007 | 3 |
RbNdTe4 (mp-11011) | 0.2332 | 0.003 | 3 |
KCeSe4 (mp-22395) | 0.1863 | 0.012 | 3 |
PbSe2 (mp-982261) | 0.6324 | 0.054 | 2 |
Pd4Se (mp-7818) | 0.6790 | 0.000 | 2 |
Mg2Si (mp-1074753) | 0.5554 | 0.131 | 2 |
BaTe2 (mp-2150) | 0.5445 | 0.002 | 2 |
Mg4Si3 (mp-1078478) | 0.6997 | 0.260 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Nd_3 Te |
Final Energy/Atom-4.0300 eV |
Corrected Energy-48.3604 eV
-48.3604 eV = -48.3604 eV (uncorrected energy)
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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)