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 / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 |
Band Gap4.017 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 MauguinI213 [199] |
HallI 2b 2c 3 |
Point Group23 |
Crystal Systemcubic |
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) | <1 0 0> | <1 1 0> | 143.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 75.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 143.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 175.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 61.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 204.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 318.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 163.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 61.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 163.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 184.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 72.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 175.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 175.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 286.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 245.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 130.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 184.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 200.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 163.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 286.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 125.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 202.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 200.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 260.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 175.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 318.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 184.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 307.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 61.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 75.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 159.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 86.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 217.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 75.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
544 | 142 | 142 | 0 | 0 | 0 |
142 | 544 | 142 | 0 | 0 | 0 |
142 | 142 | 544 | 0 | 0 | 0 |
0 | 0 | 0 | 273 | 0 | 0 |
0 | 0 | 0 | 0 | 273 | 0 |
0 | 0 | 0 | 0 | 0 | 273 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 2.1 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 3.7 | 0 | 0 |
0 | 0 | 0 | 0 | 3.7 | 0 |
0 | 0 | 0 | 0 | 0 | 3.7 |
Shear Modulus GV244 GPa |
Bulk Modulus KV276 GPa |
Shear Modulus GR239 GPa |
Bulk Modulus KR276 GPa |
Shear Modulus GVRH241 GPa |
Bulk Modulus KVRH276 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.16 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.03829 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03829 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03829 |
Piezoelectric Modulus ‖eij‖max0.03829 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.67 | 0.00 | 0.00 |
0.00 | 4.67 | 0.00 |
0.00 | 0.00 | 4.67 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.01 | 0.00 | 0.00 |
0.00 | 5.01 | 0.00 |
0.00 | 0.00 | 5.01 |
Polycrystalline dielectric constant
εpoly∞
4.67
|
Polycrystalline dielectric constant
εpoly
5.01
|
Refractive Index n2.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SnGe (mp-995181) | 0.5842 | 0.492 | 2 |
CuS (mp-1096941) | 0.3626 | 0.293 | 2 |
C (mp-667273) | 0.6270 | 0.389 | 1 |
Ge (mp-1067619) | 0.3487 | 0.476 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N |
Final Energy/Atom-6.8431 eV |
Corrected Energy-31.8099 eV
-31.8099 eV = -27.3723 eV (uncorrected energy) - 4.4376 eV (MP Gas Correction)
|
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)