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-1.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbS3 |
Band Gap0.376 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 |
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.
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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] |
---|---|---|---|---|
Au (mp-81) | <1 1 0> | <1 0 0> | 0.000 | 196.4 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.001 | 243.6 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.001 | 261.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.002 | 210.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.004 | 240.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.005 | 336.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.005 | 130.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.008 | 196.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.009 | 336.3 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.009 | 288.3 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.011 | 240.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.012 | 261.9 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.014 | 236.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.015 | 288.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.017 | 162.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.017 | 261.9 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.020 | 336.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 0.020 | 232.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.021 | 196.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.021 | 196.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.021 | 196.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.023 | 336.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.023 | 240.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.024 | 295.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.025 | 240.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.026 | 327.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.027 | 336.3 |
GaTe (mp-542812) | <1 0 1> | <0 1 1> | 0.030 | 295.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.032 | 336.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.036 | 140.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.037 | 288.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.037 | 261.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.037 | 327.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 0.038 | 255.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.042 | 70.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.046 | 336.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.047 | 137.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 1> | 0.051 | 210.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.055 | 240.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.056 | 261.9 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 0.056 | 273.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 -1> | 0.060 | 273.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.060 | 243.6 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.070 | 261.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.070 | 130.9 |
BN (mp-984) | <1 1 1> | <1 1 1> | 0.074 | 170.1 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 0.074 | 182.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.083 | 243.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.085 | 240.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.086 | 288.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 2 | 1 | -0 | -0 | 0 |
2 | 143 | 13 | -0 | -0 | 1 |
1 | 13 | 106 | -0 | 0 | 0 |
-0 | -0 | -0 | 28 | -0 | 0 |
-0 | -0 | 0 | -0 | 0 | 0 |
0 | 1 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
237 | -3.3 | -1.7 | 0.5 | 67.5 | -35.8 |
-3.3 | 7.2 | -0.9 | 0 | 4.2 | -7.7 |
-1.7 | -0.9 | 9.6 | 0 | -2.3 | 0.7 |
0.5 | 0 | 0 | 36.4 | 12.3 | -1.4 |
67.5 | 4.2 | -2.3 | 12.3 | 2865.9 | -90.9 |
-35.8 | -7.7 | 0.7 | -1.4 | -90.9 | 932.2 |
Shear Modulus GV22 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy92.01 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.10 | -0.02 | 0.51 |
-0.02 | 12.39 | 0.12 |
0.50 | 0.12 | 5.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.70 | -0.03 | 0.68 |
-0.03 | 13.21 | 0.14 |
0.68 | 0.14 | 5.86 |
Polycrystalline dielectric constant
εpoly∞
9.41
|
Polycrystalline dielectric constant
εpoly
10.26
|
Refractive Index n3.07 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdSeO (mp-755364) | 0.6923 | 0.036 | 3 |
HoAsO4 (mp-777787) | 0.7009 | 0.069 | 3 |
TmAsO4 (mp-756550) | 0.6862 | 0.080 | 3 |
HoSO (mp-769118) | 0.7382 | 0.016 | 3 |
GdAsO4 (mp-754079) | 0.7370 | 0.046 | 3 |
LaTlGeSe4 (mp-684022) | 0.7226 | 0.002 | 4 |
BaLaGaO4 (mp-541280) | 0.6927 | 0.007 | 4 |
BaNdGaO4 (mp-541281) | 0.6926 | 0.014 | 4 |
Nd2O5 (mp-985608) | 0.5566 | 0.028 | 2 |
HfS3 (mp-9922) | 0.6094 | 0.000 | 2 |
ZrS3 (mp-9921) | 0.6115 | 0.000 | 2 |
ZrSe3 (mp-1683) | 0.6506 | 0.000 | 2 |
TiS3 (mp-9920) | 0.6077 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv S |
Final Energy/Atom-6.3835 eV |
Corrected Energy-110.0971 eV
-110.0971 eV = -102.1356 eV (uncorrected energy) - 7.9615 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)