Final Magnetic Moment1.000 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-2.295 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density6.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe4Cu3(SO)4 + Cu |
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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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) | <1 0 0> | <0 0 1> | 214.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 183.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 266.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 141.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 256.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 148.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 329.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 346.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 146.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 293.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 141.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 94.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 166.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 141.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 47.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 275.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 133.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 229.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 266.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 336.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 266.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 229.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 198.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 256.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 329.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 137.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 259.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 229.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 293.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 137.6 |
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 |
---|---|---|---|
CsMnAs (mp-505016) | 0.4746 | 0.012 | 3 |
PbIF (mp-22969) | 0.5189 | 0.021 | 3 |
KMnP (mp-20422) | 0.5257 | 0.000 | 3 |
BaFeS (mp-1096808) | 0.5175 | 0.673 | 3 |
RbMnAs (mp-20242) | 0.5142 | 0.079 | 3 |
BaCuSeF (mp-9195) | 0.0876 | 0.000 | 4 |
PrCuSO (mp-6166) | 0.1079 | 0.008 | 4 |
NdCuSO (mp-542314) | 0.0868 | 0.011 | 4 |
SrMnPF (mp-1079195) | 0.0378 | 0.123 | 4 |
SrCuTeF (mp-1091416) | 0.1073 | 0.018 | 4 |
SnO (mp-545820) | 0.5312 | 0.001 | 2 |
SnO (mp-2097) | 0.5282 | 0.000 | 2 |
ZnSe (mp-569679) | 0.5176 | 0.160 | 2 |
FeS (mp-505531) | 0.5063 | 0.000 | 2 |
TiSe (mp-13152) | 0.5030 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.4998 | 0.977 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.5349 | 0.101 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.5128 | 0.210 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.2282 | 0.007 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.5159 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Cu_pv S O |
Final Energy/Atom-6.7330 eV |
Corrected Energy-56.5952 eV
-56.5952 eV = -53.8637 eV (uncorrected energy) - 2.7315 eV (MP Anion Correction)
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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)