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-1.413 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.278 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <0 0 1> | 100.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 116.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 267.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 116.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 200.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 133.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 67.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 267.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 200.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 267.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 267.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 267.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 67.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 133.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 267.9 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 116.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 267.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 121.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 100.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 67.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 267.9 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 116.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 267.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 200.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 200.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 200.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 200.9 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 116.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 133.9 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 67.0 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 100.8 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 116.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 200.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 267.9 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 116.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 267.9 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 232.0 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 232.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 133.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 232.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 133.9 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 116.0 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 267.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.03401 | -0.23280 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.23281 | -0.03400 | 0.00000 |
-0.44778 | -0.44778 | 0.63667 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.89798 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.07 | 0.00 | 0.00 |
-0.00 | 9.07 | 0.00 |
0.00 | 0.00 | 8.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.87 | 0.00 | -0.00 |
-0.00 | 16.87 | 0.00 |
-0.00 | 0.00 | 19.17 |
Polycrystalline dielectric constant
εpoly∞
9.02
|
Polycrystalline dielectric constant
εpoly
17.63
|
Refractive Index n3.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl4SnS4 (mp-5818) | 0.6718 | 0.000 | 3 |
U3Cu2S7 (mp-619067) | 0.3921 | 0.000 | 3 |
Ti(TlS)4 (mp-540939) | 0.6640 | 0.000 | 3 |
Ti(TlSe)4 (mp-540940) | 0.6495 | 0.000 | 3 |
U3Cu2Se7 (mp-541587) | 0.4176 | 0.000 | 3 |
Pr3CuGeS7 (mp-556962) | 0.0719 | 0.000 | 4 |
Nd3CuGeS7 (mp-554150) | 0.0642 | 0.000 | 4 |
Ce3CuGeS7 (mp-558303) | 0.0727 | 0.000 | 4 |
Nd3CuGeSe7 (mp-568954) | 0.0977 | 0.000 | 4 |
Pr3CuGeSe7 (mp-571347) | 0.0627 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cu_pv Ge_d Se |
Final Energy/Atom-5.4132 eV |
Corrected Energy-136.5236 eV
Uncorrected energy = -129.9156 eV
Composition-based energy adjustment (-0.472 eV/atom x 14.0 atoms) = -6.6080 eV
Corrected energy = -136.5236 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)