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-1.736 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.254 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
Crystal Systemmonoclinic |
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) | <0 0 1> | <0 0 1> | 49.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 120.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 202.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 180.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 249.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 318.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 260.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 180.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 180.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 86.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 300.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 347.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 231.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 249.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 264.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 83.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 60.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 149.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 86.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 260.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 180.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 260.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 166.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 260.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 180.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 349.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 144.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 301.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 158.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 173.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 289.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 211.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 83.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 176.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 300.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 180.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 260.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 240.7 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.11 | -0.00 | 0.00 |
-0.00 | 3.89 | -0.00 |
0.00 | -0.00 | 3.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.66 | -0.00 | 0.06 |
-0.00 | 9.93 | -0.00 |
0.06 | -0.00 | 10.11 |
Polycrystalline dielectric constant
εpoly∞
3.63
|
Polycrystalline dielectric constant
εpoly
8.90
|
Refractive Index n1.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaFe2O3 (mp-18728) | 0.2784 | 0.100 | 3 |
PrYO2 (mp-753298) | 0.2777 | 0.104 | 3 |
NaCuO2 (mp-578606) | 0.2761 | 0.124 | 3 |
KYbS2 (mp-1000830) | 0.2785 | 0.276 | 3 |
KYbS2 (mp-15787) | 0.2775 | 0.276 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.2912 | 0.361 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.2954 | 0.031 | 4 |
Li4Fe3WO8 (mp-772249) | 0.3230 | 0.050 | 4 |
Na3Co2SbO6 (mp-561940) | 0.2115 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.0693 | 0.000 | 4 |
Sb2Te (mp-6997) | 0.3178 | 0.016 | 2 |
Bi4Se3 (mp-27607) | 0.3187 | 0.005 | 2 |
TlS (mp-998912) | 0.3310 | 0.062 | 2 |
Sb8Te3 (mp-12826) | 0.3216 | 0.003 | 2 |
Bi4Te3 (mp-28229) | 0.3328 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.1561 | 0.139 | 5 |
Na (mp-999501) | 0.6147 | 0.114 | 1 |
Sb (mp-632286) | 0.6733 | 0.059 | 1 |
Bi (mp-23152) | 0.6697 | 0.000 | 1 |
Te (mp-570459) | 0.5761 | 0.044 | 1 |
Sb (mp-104) | 0.6904 | 0.000 | 1 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv Sb O |
Final Energy/Atom-5.1332 eV |
Corrected Energy-141.6060 eV
Uncorrected energy = -123.1980 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -141.6060 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)