Final Magnetic Moment7.000 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-2.296 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density6.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu7S4 + Eu2CuS3 + EuF2 + 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) | <0 0 1> | <0 0 1> | 77.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 260.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 260.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 237.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 186.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 200.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 186.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 191.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 191.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 169.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 261.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 231.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 334.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 270.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 260.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 231.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 297.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 135.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 260.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 143.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 148.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 150.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 260.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 186.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 169.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 191.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 239.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 47.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 101.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 270.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 186.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 297.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 138.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 261.8 |
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) | 0.5636 | 0.012 | 3 |
YbBrO (mp-601693) | 0.5771 | 0.220 | 3 |
KMnP (mp-863661) | 0.5745 | 0.000 | 3 |
PbIF (mp-22969) | 0.5759 | 0.021 | 3 |
KMnP (mp-20422) | 0.5505 | 0.000 | 3 |
UCuPO (mp-20370) | 0.0306 | 0.038 | 4 |
EuCuSF (mp-861970) | 0.0078 | 0.008 | 4 |
EuCuSeF (mp-21356) | 0.0849 | 0.000 | 4 |
BaAgSF (mp-1086652) | 0.0415 | 0.000 | 4 |
NpCuPO (mp-1087496) | 0.1008 | 0.000 | 4 |
AgI (mp-567809) | 0.6263 | 0.025 | 2 |
ZnSe (mp-569679) | 0.6097 | 0.160 | 2 |
CoSe (mp-604908) | 0.6172 | 0.013 | 2 |
FeSe (mp-20311) | 0.6485 | 0.000 | 2 |
TiSe (mp-13152) | 0.6527 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.5135 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.5132 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6068 | 0.208 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.3421 | 0.007 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6002 | 0.170 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Cu_pv S F |
Final Energy/Atom-7.1171 eV |
Corrected Energy-58.8666 eV
Uncorrected energy = -56.9366 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Corrected energy = -58.8666 eV
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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)