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-0.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density8.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb5Tl9 + Tl |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 203.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 287.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 271.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 271.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 67.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 117.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 271.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 287.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 271.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 117.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 287.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 203.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 271.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 95.9 |
C (mp-66) | <1 0 0> | <1 1 0> | 191.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 287.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 95.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 67.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 271.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 67.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 95.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 135.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 95.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 287.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 191.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 191.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 271.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 287.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 287.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 287.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 203.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 271.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 271.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 67.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 95.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 271.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 135.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 271.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 3 | 3 | 0 | 0 | 0 |
3 | 37 | 3 | 0 | 0 | 0 |
3 | 3 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.6 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 27.6 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 27.6 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Shear Modulus GV14 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.12 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2TlZn (mp-984724) | 0.0000 | 0.000 | 3 |
BaCaYb2 (mp-979986) | 0.0000 | 0.038 | 3 |
Sm2TlHg (mp-978807) | 0.0000 | 0.000 | 3 |
Rb2HgAu (mp-975176) | 0.0000 | 0.030 | 3 |
SnIrSe2 (mp-631308) | 0.0000 | 0.959 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.221 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
Rb3Hg (mp-974990) | 0.0000 | 0.069 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Ti3Al (mp-999027) | 0.0000 | 0.119 | 2 |
Ba3Np (mp-1076925) | 0.0000 | 0.681 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Tl_d |
Final Energy/Atom-2.0291 eV |
Corrected Energy-8.1163 eV
-8.1163 eV = -8.1163 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)