Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.051 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density7.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuTe |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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 1 0> | 105.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 150.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 128.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 147.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 150.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 162.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 84.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 84.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 221.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 51.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 190.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 150.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 147.8 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 206.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 63.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 90.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 193.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 221.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 210.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 206.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 190.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 201.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 100.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 30.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 206.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 90.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 150.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 193.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 84.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 154.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 156.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 286.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 168.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 107.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 251.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 268.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 335.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 190.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 206.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 206.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 190.1 |
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 |
---|---|---|---|
CsLiICl (mp-1002080) | 0.5565 | 0.267 | 4 |
CsNaICl (mp-1021431) | 0.5297 | 0.146 | 4 |
KLiICl (mp-1021327) | 0.5280 | 0.148 | 4 |
Li3VO3F (mp-764730) | 0.6120 | 0.050 | 4 |
Li2MnO2F (mp-765081) | 0.5715 | 0.082 | 4 |
AgCl (mp-570687) | 0.6321 | 0.011 | 2 |
AgI (mp-568927) | 0.5022 | 0.105 | 2 |
WN (mvc-15387) | 0.5699 | 0.203 | 2 |
HgS (mp-558819) | 0.3679 | 0.171 | 2 |
FeO (mp-756436) | 0.6416 | 0.076 | 2 |
NaBiS2 (mp-675531) | 0.4877 | 0.000 | 3 |
LiMnO2 (mp-18767) | 0.4065 | 0.004 | 3 |
LiMnO2 (mp-565348) | 0.5153 | 0.002 | 3 |
LiMnO2 (mp-694851) | 0.5815 | 0.005 | 3 |
LiFeO2 (mp-763300) | 0.4492 | 0.020 | 3 |
Bi (mp-567379) | 0.6238 | 0.047 | 1 |
Sb (mp-632286) | 0.6569 | 0.062 | 1 |
P (mp-7245) | 0.6962 | 0.089 | 1 |
Te (mp-570459) | 0.7428 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Te |
Final Energy/Atom-3.5700 eV |
Corrected Energy-14.2799 eV
-14.2799 eV = -14.2799 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)