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-1.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3PS4 |
Band Gap2.553 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.000 | 197.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 246.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 246.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.001 | 246.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.001 | 85.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 69.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 49.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.001 | 256.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.001 | 139.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.002 | 256.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.005 | 197.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.005 | 139.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.005 | 246.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.009 | 246.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.010 | 85.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.010 | 69.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.013 | 209.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.013 | 246.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.015 | 85.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.015 | 85.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.016 | 139.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.018 | 246.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.020 | 279.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.022 | 85.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.024 | 69.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.029 | 345.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.031 | 85.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.031 | 256.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.032 | 69.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.032 | 197.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.033 | 246.7 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.035 | 279.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.037 | 279.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.037 | 139.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.039 | 279.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.042 | 209.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.049 | 279.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.051 | 246.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.052 | 246.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.052 | 170.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.056 | 148.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.058 | 197.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.062 | 246.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.062 | 345.3 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.068 | 256.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.069 | 246.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.070 | 148.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.070 | 209.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.072 | 279.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.073 | 85.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
44 | 12 | 12 | 0 | 0 | 0 |
12 | 44 | 12 | 0 | 0 | 0 |
12 | 12 | 44 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.7 | -5.4 | -5.4 | 0 | 0 | 0 |
-5.4 | 25.7 | -5.4 | 0 | 0 | 0 |
-5.4 | -5.4 | 25.7 | 0 | 0 | 0 |
0 | 0 | 0 | 496.4 | 0 | 0 |
0 | 0 | 0 | 0 | 496.4 | 0 |
0 | 0 | 0 | 0 | 0 | 496.4 |
Shear Modulus GV8 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy7.33 |
Poisson's Ratio0.39 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.92883 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.92883 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.92883 |
Piezoelectric Modulus ‖eij‖max0.92883 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.16 | 0.00 | 0.00 |
0.00 | 4.16 | 0.00 |
0.00 | 0.00 | 4.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.95 | 0.00 | 0.00 |
0.00 | 11.95 | 0.00 |
0.00 | 0.00 | 11.95 |
Polycrystalline dielectric constant
εpoly∞
4.16
|
Polycrystalline dielectric constant
εpoly
11.95
|
Refractive Index n2.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbTl3S4 (mp-1091384) | 0.0116 | 0.000 | 3 |
NbTl3Se4 (mp-1025396) | 0.0705 | 0.000 | 3 |
TaTl3Se4 (mp-10644) | 0.0688 | 0.000 | 3 |
TaTl3S4 (mp-7562) | 0.0321 | 0.000 | 3 |
Tl3VSe4 (mp-1025549) | 0.0567 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P S |
Final Energy/Atom-4.1113 eV |
Corrected Energy-34.9027 eV
Uncorrected energy = -32.8907 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Corrected energy = -34.9027 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)