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-0.185 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density4.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbAlH4 + H2 + Tl + RbH |
Band Gap1.040 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 0 0> | <1 0 0> | 150.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 301.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 75.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 301.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 75.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 301.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 150.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 130.7 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 261.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 213.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 301.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 75.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 106.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 301.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 226.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 150.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 301.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 75.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 150.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 213.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 213.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 213.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 150.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 75.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 106.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 226.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 130.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 226.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 106.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 301.8 |
Au (mp-81) | <1 0 0> | <1 1 1> | 261.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 301.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 150.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 150.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 75.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 106.7 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 130.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 301.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 75.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 106.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 150.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 301.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 226.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 301.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 150.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 226.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 46 | 46 | 0 | 0 | 0 |
46 | 69 | 46 | 0 | 0 | 0 |
46 | 46 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.5 | -12.2 | -12.2 | -0.0 | 0.0 | 0.0 |
-12.2 | 30.5 | -12.2 | 0.0 | -0.0 | -0.0 |
-12.2 | -12.2 | 30.5 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 53.4 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 53.4 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 0.0 | 53.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K3ReH6 (mp-690789) | 0.0177 | 0.183 | 3 |
Li6Br3N (mp-27508) | 0.1718 | 0.070 | 3 |
TiTl3F6 (mp-15635) | 0.1040 | 0.095 | 3 |
V(NF2)3 (mp-1078732) | 0.1136 | 1.467 | 3 |
K3AlF6 (mp-1095079) | 0.1245 | 0.011 | 3 |
Cs2AlGaH6 (mp-989648) | 0.0582 | 0.088 | 4 |
CsRb2GaF6 (mp-989629) | 0.0290 | 0.050 | 4 |
Cs2RbGaF6 (mp-989618) | 0.0583 | 0.000 | 4 |
Cs2KNF6 (mp-989580) | 0.0217 | 0.038 | 4 |
Rb2AlInH6 (mp-989528) | 0.0406 | 0.076 | 4 |
Cs2KZrOF5 (mp-40143) | 0.4307 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.4652 | 0.020 | 5 |
KZrTl2OF5 (mp-40204) | 0.4990 | 0.058 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3435 | 0.006 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.4340 | 0.017 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.7434 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Al Tl_d H |
Final Energy/Atom-2.9355 eV |
Corrected Energy-29.3554 eV
-29.3554 eV = -29.3554 eV (uncorrected energy)
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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)