Final Magnetic Moment0.031 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-0.534 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density11.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeSnIr + Sn2Ir + CeIr2 |
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 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) | <0 0 1> | <1 1 0> | 207.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 146.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 138.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 216.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 72.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 244.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 256.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 293.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 211.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 138.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 98.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 342.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 158.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 244.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 276.5 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 211.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 316.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 244.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 276.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 195.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 342.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 256.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 316.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 138.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 288.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 79.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 316.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 288.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 98.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 138.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 316.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 98.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 288.1 |
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 |
---|---|---|---|
Eu(PRh)2 (mp-8582) | 0.0813 | 0.000 | 3 |
Eu(ZnGe)2 (mp-20771) | 0.0732 | 0.008 | 3 |
Sm(AsPd)2 (mp-570216) | 0.0804 | 0.040 | 3 |
Ca(ZnGe)2 (mp-13911) | 0.0578 | 0.003 | 3 |
Ba(MgPb)2 (mp-20452) | 0.0627 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5697 | 0.000 | 4 |
SrIn4 (mp-22466) | 0.1073 | 0.010 | 2 |
YbGa4 (mp-1088) | 0.1051 | 0.000 | 2 |
CaGa4 (mp-1976) | 0.0973 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.1156 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.0990 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Sn_d Ir |
Final Energy/Atom-6.8524 eV |
Corrected Energy-68.5244 eV
Uncorrected energy = -68.5244 eV
Corrected energy = -68.5244 eV
|
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)