Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaO2 + O2 |
Band Gap0.624 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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 97.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 72.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 152.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 256.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 199.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 108.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 145.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 85.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 313.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 336.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 165.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 91.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 313.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 258.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 91.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 228.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 62.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 122.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 30.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 108.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 91.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 147.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 275.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 293.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 254.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 295.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 30.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 91.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 85.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 108.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 110.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 293.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 313.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 258.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 165.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 91.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 228.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 110.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 78.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 145.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 199.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 145.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 156.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 228.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | -3 | 12 | 0 | 0 | 0 |
-3 | 35 | 6 | 0 | 0 | 0 |
12 | 6 | 48 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.1 | 2 | -4.1 | 0 | 0 | 0 |
2 | 29.2 | -3.9 | 0 | 0 | 0 |
-4.1 | -3.9 | 22.2 | 0 | 0 | 0 |
0 | 0 | 0 | 139.5 | 0 | 0 |
0 | 0 | 0 | 0 | 61.8 | 0 |
0 | 0 | 0 | 0 | 0 | 77.9 |
Shear Modulus GV16 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR18 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy1.30 |
Poisson's Ratio0.19 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16631 |
-0.13083 | 0.36710 | -0.14835 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.13649 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.41700 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.20 | 0.00 | 0.00 |
0.00 | 2.04 | 0.00 |
0.00 | 0.00 | 1.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.42 | 0.00 | 0.00 |
0.00 | 4.04 | 0.00 |
0.00 | 0.00 | 3.76 |
Polycrystalline dielectric constant
εpoly∞
2.35
|
Polycrystalline dielectric constant
εpoly
5.07
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv O |
Final Energy/Atom-4.6424 eV |
Corrected Energy-18.5695 eV
-18.5695 eV = -18.5695 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)