Final Magnetic Moment0.003 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-2.224 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. |
Density7.38 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*
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 145.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 290.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 225.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 258.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 180.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 91.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 180.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 225.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 322.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 290.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 144.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 338.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 136.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 288.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 182.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 108.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 225.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 228.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 91.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 273.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 322.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 228.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 45.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 145.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 241.9 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 225.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 144.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 182.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 290.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
275 | 100 | 72 | 0 | 0 | 0 |
100 | 275 | 72 | 0 | 0 | 0 |
72 | 72 | 142 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 120 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.2 | -1.7 | 0 | 0 | 0 |
-1.2 | 4.5 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | 21.5 | 0 | 0 |
0 | 0 | 0 | 0 | 21.5 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV72 GPa |
Bulk Modulus KV131 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy1.01 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbClO (mp-989196) | 0.6655 | 0.045 | 3 |
SrHI (mp-24205) | 0.6493 | 0.000 | 3 |
CaHBr (mp-24422) | 0.6753 | 0.000 | 3 |
SrIF (mp-23046) | 0.6484 | 0.000 | 3 |
BaFeS (mp-1096808) | 0.6560 | 0.672 | 3 |
CeNiAsO (mp-1079455) | 0.0437 | 0.529 | 4 |
PrPOsO (mp-1080083) | 0.0926 | 0.000 | 4 |
CeAsRuO (mp-1080105) | 0.1086 | 0.000 | 4 |
NdAsRuO (mp-1080453) | 0.1476 | 0.000 | 4 |
CaNiGeH (mp-1095188) | 0.0867 | 0.030 | 4 |
PbO (mp-672237) | 0.5802 | 0.000 | 2 |
BaO (mp-7487) | 0.6848 | 0.132 | 2 |
SnO (mp-545820) | 0.5675 | 0.001 | 2 |
SnO (mp-2097) | 0.5648 | 0.000 | 2 |
PbO (mp-19921) | 0.5535 | 0.001 | 2 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.7480 | 0.208 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.5406 | 0.007 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.7210 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce P Ru_pv O |
Final Energy/Atom-8.4402 eV |
Corrected Energy-68.8956 eV
Uncorrected energy = -67.5216 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -68.8956 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)