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 OrderingAFM |
Formation Energy / Atom-1.825 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Co2SbO6 |
Band Gap0.921 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 92.2 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 207.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 264.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 166.2 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 88.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 169.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 150.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 152.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 99.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 132.4 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 116.6 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 271.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 166.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 276.3 |
GaAs (mp-2534) | <1 1 1> | <1 -1 1> | 116.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 237.6 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 236.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 166.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 332.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 194.3 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 271.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 237.6 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 166.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 158.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 88.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 266.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 0> | 266.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 272.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 237.6 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 166.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 264.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 276.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 148.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 158.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 265.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 135.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 116.6 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 194.0 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 349.3 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 148.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 209.4 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 265.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 66.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 226.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.12 | -0.02 | 0.15 |
-0.02 | 4.06 | 0.24 |
0.15 | 0.24 | 3.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.42 | -1.83 | 0.70 |
-1.83 | 12.44 | 0.32 |
0.70 | 0.32 | 6.71 |
Polycrystalline dielectric constant
εpoly∞
3.81
|
Polycrystalline dielectric constant
εpoly
9.86
|
Refractive Index n1.95 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na7Ni17O24 (mp-764377) | 0.3144 | 0.036 | 3 |
LiVO2 (mp-764772) | 0.3439 | 0.237 | 3 |
Na3Ni5O8 (mp-764270) | 0.3026 | 0.130 | 3 |
Na11Bi5O16 (mp-777789) | 0.3443 | 0.071 | 3 |
Na5Fe11O16 (mp-764460) | 0.2942 | 0.026 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.2253 | 0.361 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.2115 | 0.000 | 4 |
Li4Mn3WO8 (mp-773363) | 0.2982 | 0.095 | 4 |
Li4Fe3WO8 (mp-772249) | 0.2879 | 0.050 | 4 |
Na3Co2SbO6 (mp-19087) | 0.1790 | 0.000 | 4 |
Te2Au (mp-1662) | 0.3808 | 0.018 | 2 |
Sb2Te (mp-6997) | 0.3772 | 0.016 | 2 |
Sb8Te3 (mp-12826) | 0.3775 | 0.003 | 2 |
Bi4Te3 (mp-28229) | 0.3874 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3500 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.1934 | 0.139 | 5 |
Na (mp-999501) | 0.6442 | 0.114 | 1 |
Sb (mp-632286) | 0.6713 | 0.059 | 1 |
Bi (mp-23152) | 0.6817 | 0.000 | 1 |
Te (mp-570459) | 0.5797 | 0.044 | 1 |
Sb (mp-104) | 0.7016 | 0.000 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co Sb O |
Final Energy/Atom-5.4922 eV |
Corrected Energy-146.6096 eV
Uncorrected energy = -131.8136 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -146.6096 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)