Final Magnetic Moment1.315 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-0.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density7.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe + CeCd2 |
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/mmm [123] |
Hall-P 4 2 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 144.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 128.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 105.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 82.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 42.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 145.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 190.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 61.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 233.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 82.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 179.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 128.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 169.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 330.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 42.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 105.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 190.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 205.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 103.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 218.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 175.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 244.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 232.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 262.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 165.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 103.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 190.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 179.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
52 | 36 | 36 | 0 | 0 | 0 |
36 | 55 | 80 | 0 | 0 | 0 |
36 | 80 | 55 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31 | -8.3 | -8.3 | 0 | 0 | 0 |
-8.3 | -14 | 25.9 | 0 | 0 | 0 |
-8.3 | 25.9 | -14 | 0 | 0 | 0 |
0 | 0 | 0 | 29.7 | 0 | 0 |
0 | 0 | 0 | 0 | 26.2 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV23 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy-3.22 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.4538 | 0.247 | 3 |
MnIn2W (mp-632623) | 0.4163 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.3868 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.4488 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.4441 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.4978 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.4978 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.4978 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.4978 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.4978 | 0.029 | 4 |
YbGa (mp-396) | 0.1536 | 0.000 | 2 |
YbMg (mp-972352) | 0.2474 | 0.004 | 2 |
MnNi (mp-1797) | 0.1241 | 0.037 | 2 |
LaMg3 (mp-1094174) | 0.0293 | 0.000 | 2 |
CaMg (mp-1094998) | 0.1247 | 0.001 | 2 |
Cu (mp-1010136) | 0.1964 | 0.036 | 1 |
Sc (mp-10641) | 0.1165 | 0.102 | 1 |
Ca (mp-166) | 0.2132 | 0.021 | 1 |
Ca (mp-21) | 0.0868 | 0.024 | 1 |
Ba (mp-1096840) | 0.0437 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Cd |
Final Energy/Atom-3.5461 eV |
Corrected Energy-7.0923 eV
-7.0923 eV = -7.0923 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)