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-1.720 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.251 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 274.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 156.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 156.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 71.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 286.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 274.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 169.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 156.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 253.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 214.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 286.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 286.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 196.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 196.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 71.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 298.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 196.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 196.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 196.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 253.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 169.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 239.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 279.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 179.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 298.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 179.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 253.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 117.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 0> | 253.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 196.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 196.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.9 |
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 | 0.02634 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02634 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02634 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.07 | 0.00 | 0.00 |
0.00 | 4.07 | 0.00 |
0.00 | 0.00 | 4.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.46 | 0.00 | 0.00 |
0.00 | 12.46 | 0.00 |
0.00 | 0.00 | 10.73 |
Polycrystalline dielectric constant
εpoly∞
4.07
|
Polycrystalline dielectric constant
εpoly
11.88
|
Refractive Index n2.02 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Mn2O3 (mp-566788) | 0.4070 | 0.000 | 3 |
Cu2OF2 (mp-753831) | 0.4661 | 0.089 | 3 |
Na2Zn2Se3 (mp-1024051) | 0.3205 | 0.046 | 3 |
Na2Mn2O3 (mp-607868) | 0.4152 | 0.000 | 3 |
Na2Zn2S3 (mp-1094106) | 0.1532 | 0.041 | 3 |
Li4Mn(OF)2 (mp-767317) | 0.4932 | 0.092 | 4 |
LiMnOF2 (mp-766798) | 0.5267 | 0.078 | 4 |
Na2Li2CoO4 (mp-763254) | 0.4966 | 0.081 | 4 |
CuBiPtS3 (mp-865018) | 0.5209 | 0.000 | 4 |
Na2Li2FeO4 (mp-25538) | 0.4552 | 0.193 | 4 |
ReP4 (mp-27267) | 0.5468 | 0.000 | 2 |
Fe2O3 (mp-715276) | 0.5427 | 0.086 | 2 |
Cr3N2 (mp-1014444) | 0.5300 | 0.155 | 2 |
TcP4 (mp-28026) | 0.5457 | 0.000 | 2 |
FeS2 (mp-850009) | 0.4994 | 0.503 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.6834 | 0.075 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.7022 | 0.260 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7379 | 0.088 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.7378 | 0.056 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6801 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn O |
Final Energy/Atom-4.2748 eV |
Corrected Energy-127.9375 eV
Uncorrected energy = -119.6935 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -127.9375 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)