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-2.074 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.294 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 Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
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 1 0> | 274.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 319.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 110.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 280.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 274.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 188.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 243.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 335.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 191.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 279.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 279.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 243.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 152.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 330.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 314.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 193.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 243.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 314.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 125.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 220.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 213.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 209.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 220.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 274.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 191.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 165.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 255.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 319.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 335.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 365.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 314.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 165.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 165.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 56.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 243.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 335.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 314.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 139.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 275.0 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 125.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 183.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 274.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 335.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 274.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 33 | 39 | 0 | 1 | 0 |
33 | 129 | 29 | 0 | -12 | 0 |
39 | 29 | 128 | 0 | 13 | 0 |
0 | 0 | 0 | 29 | 0 | -11 |
1 | -12 | 13 | 0 | 40 | 0 |
0 | 0 | 0 | -11 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.0 | -1.8 | -2.4 | -0.0 | -0.0 | -0.0 |
-1.8 | 8.9 | -1.8 | 0.0 | 3.2 | -0.0 |
-2.4 | -1.8 | 9.2 | -0.0 | -3.4 | 0.0 |
-0.0 | 0.0 | -0.0 | 39.3 | -0.0 | 14.1 |
-0.0 | 3.2 | -3.4 | -0.0 | 27.0 | -0.0 |
-0.0 | -0.0 | 0.0 | 14.1 | -0.0 | 38.1 |
Shear Modulus GV39 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy0.77 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.69 | 0.00 | -0.04 |
0.00 | 3.69 | 0.00 |
-0.04 | 0.00 | 3.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.71 | -0.00 | -7.69 |
-0.00 | 11.07 | 0.00 |
-7.69 | 0.00 | 18.66 |
Polycrystalline dielectric constant
εpoly∞
3.67
|
Polycrystalline dielectric constant
εpoly
15.81
|
Refractive Index n1.92 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Ca2TaO6 (mp-18480) | 0.3302 | 0.000 | 4 |
Na3Cd2IrO6 (mp-9741) | 0.2777 | 0.000 | 4 |
Li4Fe2SiO7 (mp-763637) | 0.4470 | 0.310 | 4 |
Li5Co5(CuO6)2 (mp-766614) | 0.4703 | 0.124 | 4 |
Li5Mn2V3O10 (mp-773470) | 0.3972 | 0.071 | 4 |
NaTe3 (mp-28478) | 0.6490 | 0.000 | 2 |
BaO (mp-776658) | 0.5803 | 0.019 | 2 |
Na5OsO6 (mp-20067) | 0.0992 | 0.000 | 3 |
Na4UO5 (mp-5327) | 0.4219 | 0.000 | 3 |
Na5ReO6 (mp-8253) | 0.0584 | 0.000 | 3 |
Na4TeO5 (mp-15391) | 0.4420 | 0.000 | 3 |
Na4WO5 (mp-19334) | 0.4424 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Re_pv O |
Final Energy/Atom-5.7804 eV |
Corrected Energy-73.5791 eV
-73.5791 eV = -69.3653 eV (uncorrected energy) - 4.2137 eV (MP Anion 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)