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 OrderingNM |
Formation Energy / Atom-1.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu4Se3O10 + CuSe2O5 |
Band Gap0.026 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 276.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 94.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 267.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 276.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 148.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 333.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 296.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 266.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 222.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 266.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 222.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 276.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 92.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 266.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 333.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 333.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 133.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 74.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 296.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 148.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 333.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 333.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 296.0 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 148.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 283.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 184.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 296.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 200.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 200.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 283.1 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 283.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 266.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 133.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 283.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 333.0 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 148.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 333.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 276.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 133.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 276.5 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 148.0 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 333.0 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 74.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 200.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 296.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 296.0 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 200.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgTe2O5 (mp-5746) | 0.7191 | 0.007 | 3 |
CoTe2O5 (mp-766723) | 0.7322 | 0.119 | 3 |
Cu(AsO2)2 (mp-22271) | 0.7105 | 0.059 | 3 |
CuSeO3 (mp-22414) | 0.6341 | 0.062 | 3 |
MnTe2O5 (mp-19689) | 0.7152 | 0.009 | 3 |
Cu3Se2(ClO3)2 (mp-557946) | 0.7448 | 0.016 | 4 |
YCr(WO4)2 (mvc-608) | 0.7408 | 0.109 | 4 |
YMo(WO4)2 (mvc-617) | 0.7477 | 0.127 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Se O |
Final Energy/Atom-5.1436 eV |
Corrected Energy-222.2327 eV
Uncorrected energy = -205.7447 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -222.2327 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)