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-1.872 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbF3 + CsF + NF2 + N2 |
Band Gap2.960 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 |
sign indicates spin ↑ ↓
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) | <1 1 0> | <1 1 0> | 117.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 250.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 250.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 117.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 250.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 117.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 250.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 235.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 83.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 117.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 166.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 166.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 117.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 235.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 250.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 166.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 117.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 166.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 166.8 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 250.2 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 250.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K3ReH6 (mp-690789) | 0.1026 | 0.183 | 3 |
Li6Br3N (mp-27508) | 0.2544 | 0.064 | 3 |
TiTl3F6 (mp-15635) | 0.1882 | 0.097 | 3 |
V(NF2)3 (mp-1078732) | 0.1974 | 1.465 | 3 |
K3AlF6 (mp-1095079) | 0.2081 | 0.000 | 3 |
CsRb2GaF6 (mp-989629) | 0.0562 | 0.049 | 4 |
Cs2AlTlH6 (mp-989575) | 0.0277 | 0.000 | 4 |
Cs2TlGaH6 (mp-989553) | 0.0210 | 0.117 | 4 |
Rb2AlTlH6 (mp-989539) | 0.0850 | 0.042 | 4 |
Cs2AlInH6 (mp-989535) | 0.0248 | 0.000 | 4 |
Cs2KZrOF5 (mp-40143) | 0.4897 | 0.000 | 5 |
KRb2ZrOF5 (mp-39542) | 0.5265 | 0.021 | 5 |
KZrTl2OF5 (mp-40204) | 0.5473 | 0.058 | 5 |
Cs2RbZrOF5 (mp-42022) | 0.3878 | 0.007 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.4826 | 0.017 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Rb_sv N F |
Final Energy/Atom-3.8003 eV |
Corrected Energy-38.0033 eV
-38.0033 eV = -38.0033 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)