Final Magnetic Moment0.087 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 / Atom0.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK10Tl7 + K |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 151.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 151.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 247.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 123.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 247.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 87.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 123.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 247.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 247.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 151.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 247.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 174.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 174.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 123.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 262.3 |
Si (mp-149) | <1 1 1> | <1 1 1> | 151.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 87.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 262.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 247.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 247.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 174.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 262.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 262.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 123.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 247.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 123.6 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 262.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 262.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 247.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 262.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 123.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
27 | 45 | 45 | 0 | 0 | 0 |
45 | 27 | 45 | 0 | 0 | 0 |
45 | 45 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-33.6 | 21.1 | 21.1 | 0 | 0 | 0 |
21.1 | -33.6 | 21.1 | 0 | 0 | 0 |
21.1 | 21.1 | -33.6 | 0 | 0 | 0 |
0 | 0 | 0 | 274.5 | 0 | 0 |
0 | 0 | 0 | 0 | 274.5 | 0 |
0 | 0 | 0 | 0 | 0 | 274.5 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy-5.89 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbPrMg2 (mp-981397) | 0.0000 | 0.000 | 3 |
TbYHg2 (mp-978911) | 0.0000 | 0.010 | 3 |
LiErAu2 (mp-862599) | 0.0000 | 0.001 | 3 |
Er2MgIn (mp-863702) | 0.0000 | 0.000 | 3 |
NaYbAu2 (mp-865849) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ZnSb3 (mp-971763) | 0.0000 | 0.263 | 2 |
SmRe3 (mp-978554) | 0.0000 | 0.524 | 2 |
Rb3Co (mp-975050) | 0.0000 | 0.858 | 2 |
K3Sn (mp-973614) | 0.0000 | 0.105 | 2 |
Rb3Pr (mp-974828) | 0.0000 | 0.608 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Tl_d |
Final Energy/Atom-1.4117 eV |
Corrected Energy-5.6467 eV
-5.6467 eV = -5.6467 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)