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-0.331 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. |
Density8.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Ru |
Band Gap0.141 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 125.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 295.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 177.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 59.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 209.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 59.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 72.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 177.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 334.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 217.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 236.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 217.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 217.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 72.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 289.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 209.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 177.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 289.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 177.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 334.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 59.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 289.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 83.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 217.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 125.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 292.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 209.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 177.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 83.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 236.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 334.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 72.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 295.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 209.1 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 118.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 167.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 177.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
249 | 61 | 61 | 0 | 0 | 0 |
61 | 249 | 61 | 0 | 0 | 0 |
61 | 61 | 249 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 4.5 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV79 GPa |
Bulk Modulus KV124 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
21.23 | 0.00 | 0.00 |
0.00 | 21.23 | 0.00 |
0.00 | 0.00 | 21.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
29.82 | 0.00 | 0.00 |
0.00 | 29.82 | 0.00 |
0.00 | 0.00 | 29.82 |
Polycrystalline dielectric constant
εpoly∞
21.23
|
Polycrystalline dielectric constant
εpoly
29.82
|
Refractive Index n4.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiTePd (mp-29011) | 0.1448 | 0.000 | 3 |
NiAsSe (mp-10846) | 0.1705 | 0.000 | 3 |
SbTePd (mp-10850) | 0.1033 | 0.000 | 3 |
BiTePt (mp-29638) | 0.1522 | 0.000 | 3 |
SbIrSe (mp-1095507) | 0.1694 | 0.000 | 3 |
Li3Ni(SbO3)4 (mp-849457) | 0.5918 | 0.065 | 4 |
Mg2VWO6 (mvc-5881) | 0.5729 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5950 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5649 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.5509 | 0.000 | 4 |
Sb2Pt (mp-562) | 0.0757 | 0.000 | 2 |
CoSe2 (mp-22309) | 0.0264 | 0.019 | 2 |
Sb2Pd (mp-1356) | 0.0127 | 0.000 | 2 |
Te2Os (mp-2142) | 0.0120 | 0.000 | 2 |
Bi2Pt (mp-22864) | 0.0872 | 0.009 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.7027 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Ru_pv |
Final Energy/Atom-5.5182 eV |
Corrected Energy-66.2188 eV
-66.2188 eV = -66.2188 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)