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-0.175 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density14.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi2W + W |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 0.008 | 210.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.044 | 187.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 0.044 | 231.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.060 | 338.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.075 | 281.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.082 | 338.1 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.083 | 338.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.085 | 105.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.085 | 115.9 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.090 | 273.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.098 | 241.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.098 | 338.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.101 | 281.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 0.115 | 210.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.118 | 241.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.156 | 338.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.158 | 273.2 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.162 | 115.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.163 | 338.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.167 | 204.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.184 | 210.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.191 | 338.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.191 | 136.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.203 | 241.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.204 | 136.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.204 | 105.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.219 | 241.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.226 | 281.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.286 | 338.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.301 | 273.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.305 | 338.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.308 | 115.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.375 | 338.1 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.393 | 105.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.401 | 338.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.415 | 105.4 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.416 | 105.4 |
TeO2 (mp-2125) | <0 1 1> | <1 1 1> | 0.432 | 231.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.442 | 338.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.446 | 273.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.449 | 289.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.493 | 144.9 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.500 | 204.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.538 | 338.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.568 | 289.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.583 | 338.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.600 | 210.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.604 | 204.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.604 | 187.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.604 | 204.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
412 | 168 | 168 | 0 | 0 | 0 |
168 | 466 | 199 | 0 | 0 | 0 |
168 | 199 | 466 | 0 | 0 | 0 |
0 | 0 | 0 | 142 | 0 | 0 |
0 | 0 | 0 | 0 | 101 | 0 |
0 | 0 | 0 | 0 | 0 | 101 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 2.8 | -0.9 | 0 | 0 | 0 |
-0.8 | -0.9 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 9.9 | 0 |
0 | 0 | 0 | 0 | 0 | 9.9 |
Shear Modulus GV123 GPa |
Bulk Modulus KV268 GPa |
Shear Modulus GR120 GPa |
Bulk Modulus KR266 GPa |
Shear Modulus GVRH121 GPa |
Bulk Modulus KVRH267 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb5SiSn2 (mp-7557) | 0.5383 | 0.001 | 3 |
Ti5FeSb2 (mp-30326) | 0.6365 | 0.022 | 3 |
Ti5Sb2Rh (mp-16687) | 0.4462 | 0.030 | 3 |
Ti5CuSb2 (mp-13020) | 0.4145 | 0.001 | 3 |
Nb5GaSn2 (mp-17230) | 0.3964 | 0.000 | 3 |
Ta5Ge3 (mp-17615) | 0.0784 | 0.016 | 2 |
Si3Mo5 (mp-1332) | 0.0911 | 0.000 | 2 |
Ta5Si3 (mp-570287) | 0.1937 | 0.051 | 2 |
Nb5Ge3 (mp-16842) | 0.1488 | 0.000 | 2 |
V5Si3 (mp-568671) | 0.1453 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si W_pv |
Final Energy/Atom-10.3080 eV |
Corrected Energy-164.9274 eV
-164.9274 eV = -164.9274 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)