Final Magnetic Moment2.000 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-1.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuBr2 + CuO + TeO2 |
Band Gap0.061 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 [81] |
HallP 4 |
Point Group4 |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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> | <1 0 0> | 205.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 205.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 72.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 63.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 318.5 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 290.0 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 289.5 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 245.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 256.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 318.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 205.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 290.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 153.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 289.5 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 289.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 127.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 318.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 217.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 63.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 205.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 290.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 217.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.7 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 245.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 318.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 63.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 290.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 318.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 318.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 318.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 191.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 191.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 256.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 127.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 217.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 307.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 217.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 63.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 217.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 307.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 102.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 307.6 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 217.5 |
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 |
---|---|---|---|
V2Cu2O7 (mp-705670) | 0.6233 | 0.200 | 3 |
SbOF (mp-760092) | 0.5518 | 0.069 | 3 |
As2Pb2O5 (mp-505465) | 0.6515 | 0.000 | 3 |
Tl2Te3O7 (mp-558279) | 0.6402 | 0.002 | 3 |
HgTeO3 (mp-28318) | 0.6402 | 0.014 | 3 |
LiVOF3 (mp-765498) | 0.7150 | 0.071 | 4 |
Cu2Te2Cl2O5 (mp-581276) | 0.4053 | 0.009 | 4 |
Cu4Te5(ClO3)4 (mp-558364) | 0.6565 | 0.015 | 4 |
Al4C3 (mp-743752) | 0.7244 | 0.585 | 2 |
IO2 (mp-23170) | 0.6737 | 0.010 | 2 |
I2O5 (mp-23261) | 0.6164 | 0.000 | 2 |
Rb4NaW2N5O (mp-705510) | 0.7162 | 0.969 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Te Br O |
Final Energy/Atom-4.6055 eV |
Corrected Energy-110.3279 eV
Uncorrected energy = -101.3219 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-0.534 eV/atom x 4.0 atoms) = -2.1360 eV
Corrected energy = -110.3279 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)