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-0.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density7.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb5Si3 + Nb |
Band Gap0.000 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 MauguinP42/n [86] |
HallP 4n 1n |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.000 | 211.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.004 | 214.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.014 | 211.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.016 | 105.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.029 | 151.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.066 | 268.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.066 | 268.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.103 | 214.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.105 | 227.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.106 | 107.4 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.111 | 237.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.114 | 105.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.119 | 211.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.124 | 268.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.136 | 268.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.144 | 105.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.159 | 107.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.179 | 151.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.180 | 303.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.182 | 151.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.208 | 268.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.217 | 227.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.226 | 118.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.258 | 151.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.282 | 151.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.293 | 268.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.302 | 214.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.318 | 268.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.323 | 268.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.350 | 227.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.354 | 214.7 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.359 | 322.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.415 | 268.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.424 | 303.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.424 | 118.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.430 | 227.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.439 | 227.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.455 | 237.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.464 | 214.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.470 | 211.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.485 | 53.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.506 | 227.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.539 | 322.1 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.556 | 303.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.584 | 322.1 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.589 | 227.7 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.591 | 227.7 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.610 | 118.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.620 | 151.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.626 | 227.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
278 | 128 | 128 | 0 | 0 | 0 |
128 | 262 | 172 | -2 | 0 | 0 |
128 | 172 | 262 | 2 | 0 | 0 |
0 | -2 | 2 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 7.2 | -4 | 0.3 | 0 | 0 |
-1.5 | -4 | 7.2 | -0.3 | 0 | 0 |
0 | 0.3 | -0.3 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 12.2 |
Shear Modulus GV76 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH184 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaGaNi (mp-637926) | 0.6455 | 0.133 | 3 |
LiCuS (mp-766467) | 0.6391 | 0.040 | 3 |
MnCuP (mp-20203) | 0.6222 | 0.215 | 3 |
PbICl (mp-23053) | 0.6391 | 0.046 | 3 |
Fe2NiP (mp-571370) | 0.6045 | 0.000 | 3 |
Ta3Ge (mp-639805) | 0.1329 | 0.000 | 2 |
Nb3P (mp-505528) | 0.2509 | 0.000 | 2 |
V3P (mp-18350) | 0.3221 | 0.000 | 2 |
Nb3As (mp-504425) | 0.3088 | 0.000 | 2 |
Ta3Si (mp-568646) | 0.0877 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Si |
Final Energy/Atom-9.3710 eV |
Corrected Energy-299.8722 eV
-299.8722 eV = -299.8722 eV (uncorrected energy)
|
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)