Final Magnetic Moment0.062 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-1.336 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. |
Density6.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.512 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 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 327.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 327.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 261.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 327.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 327.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 130.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 327.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 327.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 327.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 113.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 200.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 327.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 327.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 226.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 327.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 226.6 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 130.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 327.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 130.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 196.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 327.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 196.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 261.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 327.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 327.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 261.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 327.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 261.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 327.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 261.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 327.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 261.6 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 113.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 261.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 261.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 327.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 327.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 261.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 327.1 |
Si (mp-149) | <1 1 0> | <1 0 0> | 327.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 327.1 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 113.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 261.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 100.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 261.6 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.13717 | 0.29224 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.29225 | 0.13716 | 0.00000 |
0.37627 | 0.37627 | -0.74014 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.91157 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.00 | -0.00 | 0.00 |
0.00 | 9.00 | 0.00 |
0.00 | 0.00 | 8.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.26 | -0.00 | 0.00 |
0.00 | 17.26 | 0.00 |
0.00 | 0.00 | 17.82 |
Polycrystalline dielectric constant
εpoly∞
8.90
|
Polycrystalline dielectric constant
εpoly
17.45
|
Refractive Index n2.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K5GaSe4 (mp-29377) | 0.6742 | 0.000 | 3 |
U3Cu2S7 (mp-619067) | 0.5445 | 0.000 | 3 |
Ti(TlSe)4 (mp-540940) | 0.6708 | 0.000 | 3 |
Ba2CoO4 (mp-19625) | 0.6875 | 0.079 | 3 |
U3Cu2Se7 (mp-541587) | 0.5640 | 0.000 | 3 |
La3SiAgSe7 (mp-6485) | 0.0757 | 0.000 | 4 |
Pr3AgGeS7 (mp-862792) | 0.1173 | 0.000 | 4 |
Pr3SiAgSe7 (mp-17389) | 0.0401 | 0.000 | 4 |
Ce3SiAgSe7 (mp-18071) | 0.0661 | 0.000 | 4 |
Ce3AgGeS7 (mp-866604) | 0.1182 | 0.008 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Si Ag Se |
Final Energy/Atom-5.2557 eV |
Corrected Energy-126.1363 eV
-126.1363 eV = -126.1363 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)