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-0.566 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. |
Density13.40 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 MauguinP42/n [86] |
HallP 4n 1n |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 1 0> | 304.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 296.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 294.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 237.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 267.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 246.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 200.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 296.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 174.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 267.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 153.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 246.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 276.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 304.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 369.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 200.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 296.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 296.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 267.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 267.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 267.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 276.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 276.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 153.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 276.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 276.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 215.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 66.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 153.8 |
Al (mp-134) | <1 0 0> | <1 1 0> | 130.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 217.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 215.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 200.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 296.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 296.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 276.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 123.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 237.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 246.1 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 246.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(BIr)4 (mp-20578) | 0.0951 | 0.000 | 3 |
La(BIr)4 (mp-9596) | 0.0657 | 0.000 | 3 |
Y(BIr)4 (mp-981396) | 0.0863 | 0.000 | 3 |
Tb(BIr)4 (mp-978921) | 0.0861 | 0.000 | 3 |
Nd(BOs)4 (mp-15323) | 0.3436 | 0.000 | 3 |
Ag2IOF (mp-1079461) | 0.7417 | 0.592 | 4 |
AgP2 (mp-8200) | 0.7411 | 0.015 | 2 |
Sn3P4 (mp-684588) | 0.7323 | 0.211 | 2 |
Si (mp-676011) | 0.7209 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 B Ir |
Final Energy/Atom-7.9921 eV |
Corrected Energy-143.8580 eV
-143.8580 eV = -143.8580 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)