Final Magnetic Moment0.006 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-0.916 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density8.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaAsPd + LaAs2Pd3 + As2Pd |
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 |
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%)
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 0 1> | 286.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 95.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 198.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 228.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 267.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 198.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 190.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 135.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 228.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 324.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 343.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 67.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 323.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 171.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 247.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 320.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 247.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 152.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 297.5 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 198.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 347.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 258.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 362.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 297.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 347.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 64.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 320.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 194.2 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 194.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 286.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 137.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 247.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 171.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 320.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 194.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 320.4 |
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 |
---|---|---|---|
Sr(ZnGe)2 (mp-7363) | 0.0469 | 0.000 | 3 |
Th(CuSi)2 (mp-5948) | 0.0063 | 0.000 | 3 |
La(CuSi)2 (mp-3995) | 0.0344 | 0.000 | 3 |
Ce(CuSi)2 (mp-5452) | 0.0430 | 0.000 | 3 |
Ce(GePd)2 (mp-13467) | 0.0502 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6407 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.1203 | 0.000 | 2 |
ThZn4 (mp-536) | 0.0945 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.1212 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.1463 | 0.000 | 2 |
BaGa4 (mp-335) | 0.1005 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La As Pd |
Final Energy/Atom-5.8391 eV |
Corrected Energy-29.1953 eV
-29.1953 eV = -29.1953 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)