Final Magnetic Moment0.234 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdCl3 + Nd |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 144.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 95.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 201.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 286.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 109.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 109.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 265.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 327.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 145.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 290.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 109.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 109.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 265.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 145.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 290.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 286.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 252.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 145.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 254.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 315.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 191.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 109.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 181.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 347.1 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 240.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 254.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 265.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 192.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 254.4 |
Al (mp-134) | <1 1 0> | <0 1 0> | 72.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 254.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 254.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 265.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 254.4 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 191.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 220.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 220.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 157.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 327.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuSiAu (mp-9024) | 0.6596 | 0.000 | 3 |
LaSbPd (mp-1025082) | 0.6487 | 0.000 | 3 |
NdSbPt (mp-15839) | 0.6191 | 0.000 | 3 |
DyCuGe (mp-20010) | 0.6595 | 0.000 | 3 |
ErCuGe (mp-9390) | 0.6575 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.7071 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.7048 | 0.000 | 4 |
TaTe2 (mp-601823) | 0.5544 | 0.001 | 2 |
VTe2 (mp-11687) | 0.5870 | 0.000 | 2 |
TaTe2 (mp-1967) | 0.7345 | 0.000 | 2 |
SmCl2 (mp-29453) | 0.2501 | 0.077 | 2 |
NbTe2 (mp-11675) | 0.5298 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Cl |
Final Energy/Atom-4.7270 eV |
Corrected Energy-56.7241 eV
-56.7241 eV = -56.7241 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)