Final Magnetic Moment0.001 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-0.873 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. |
Density7.75 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 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%)
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) | <0 0 1> | <1 0 0> | 202.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 222.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 181.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 222.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 163.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 310.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 309.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 88.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 236.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 133.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 218.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 355.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 109.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 324.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 163.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 162.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 310.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 202.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 133.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 91.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 162.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 324.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 121.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 54.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 162.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 91.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 18.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 127.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 91.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 133.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 327.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 363.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 243.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 177.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 283.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(AsPt)2 (mp-1079325) | 0.1102 | 0.038 | 3 |
Ce(NiAs)2 (mp-610645) | 0.0732 | 0.000 | 3 |
Tb(NiSb)2 (mp-1086656) | 0.1291 | 0.075 | 3 |
Nd(NiAs)2 (mp-20836) | 0.1341 | 0.000 | 3 |
U(NiAs)2 (mp-1078649) | 0.0803 | 0.060 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6956 | 0.000 | 4 |
ThZn4 (mp-536) | 0.5741 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.5754 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.5507 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.5783 | 0.000 | 2 |
BaGa4 (mp-335) | 0.5133 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ni_pv As |
Final Energy/Atom-6.0356 eV |
Corrected Energy-60.3565 eV
-60.3565 eV = -60.3565 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)