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-0.264 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.610 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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.
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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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 0> | 137.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 162.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 283.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 283.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 94.5 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 283.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 195.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 292.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 275.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 341.3 |
GaTe (mp-542812) | <1 1 0> | <1 0 0> | 195.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 94.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 48.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 81.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 341.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 162.0 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 0> | 137.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 243.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 146.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 243.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 292.6 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 283.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 283.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 137.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 137.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.0 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 206.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 243.8 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 283.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 195.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 341.3 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 283.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 212.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 94.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 283.6 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 243.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 206.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 283.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 341.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 341.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 206.9 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 275.8 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 283.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 195.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
213 | 80 | 80 | 0 | 0 | 0 |
80 | 76 | 47 | 0 | 0 | 0 |
80 | 47 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -6.1 | -6.1 | 0 | 0 | 0 |
-6.1 | 24.9 | -8.9 | 0 | 0 | 0 |
-6.1 | -8.9 | 24.9 | 0 | 0 | 0 |
0 | 0 | 0 | 36.1 | 0 | 0 |
0 | 0 | 0 | 0 | 42.5 | 0 |
0 | 0 | 0 | 0 | 0 | 42.5 |
Shear Modulus GV25 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy1.30 |
Poisson's Ratio0.35 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.22512 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.14930 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.14930 |
Piezoelectric Modulus ‖eij‖max0.22512 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.76 | 0.00 | 0.00 |
0.00 | 2.96 | 0.00 |
0.00 | 0.00 | 2.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.18 | 0.00 | 0.00 |
0.00 | 5.78 | 0.00 |
0.00 | 0.00 | 5.78 |
Polycrystalline dielectric constant
εpoly∞
3.56
|
Polycrystalline dielectric constant
εpoly
6.91
|
Refractive Index n1.89 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn C N |
Final Energy/Atom-6.8619 eV |
Corrected Energy-112.6789 eV
Uncorrected energy = -109.7909 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -112.6789 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)