Final Magnetic Moment1.559 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-0.724 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 313.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 313.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 134.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 223.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 279.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 305.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 166.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 82.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 291.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 58.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 213.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 176.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 223.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 279.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 333.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 291.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 223.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 166.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 305.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 328.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 262.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 291.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.0 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 58.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 312.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 166.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 208.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 333.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 179.1 |
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 |
---|---|---|---|
Pb2ClOF (mp-23104) | 0.6923 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.7276 | 0.000 | 4 |
La3Cu4(P2O)2 (mp-6309) | 0.4895 | 0.000 | 4 |
LaAl4 (mp-21109) | 0.3552 | 0.019 | 2 |
CaGa4 (mp-1976) | 0.3596 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.3251 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.3094 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.3586 | 0.000 | 2 |
Nd(CoSi)2 (mp-4228) | 0.0672 | 0.000 | 3 |
Pr(CoSi)2 (mp-5112) | 0.0374 | 0.000 | 3 |
Eu(AsRu)2 (mp-4050) | 0.0503 | 0.000 | 3 |
Nd(CoP)2 (mp-5622) | 0.0348 | 0.000 | 3 |
Ca(CoAs)2 (mp-569298) | 0.0665 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Co As |
Final Energy/Atom-6.3847 eV |
Corrected Energy-31.9235 eV
-31.9235 eV = -31.9235 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)