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-2.478 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.787 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.005 | 171.1 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.006 | 148.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.006 | 256.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.006 | 242.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.007 | 121.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.007 | 85.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.009 | 242.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.009 | 171.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.010 | 242.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.016 | 85.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.016 | 85.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.028 | 242.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.033 | 85.6 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.048 | 121.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.055 | 121.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.056 | 242.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.071 | 256.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.072 | 256.7 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.072 | 256.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.074 | 256.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.085 | 256.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.086 | 121.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.086 | 85.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.094 | 121.0 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.094 | 256.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.095 | 85.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.101 | 171.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 0.103 | 256.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.114 | 242.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.133 | 171.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.157 | 171.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
24 | 11 | 11 | 0 | 0 | 0 |
11 | 24 | 11 | 0 | 0 | 0 |
11 | 11 | 24 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58.1 | -18.2 | -18.2 | 0 | 0 | 0 |
-18.2 | 58.1 | -18.2 | 0 | 0 | 0 |
-18.2 | -18.2 | 58.1 | 0 | 0 | 0 |
0 | 0 | 0 | 170.5 | 0 | 0 |
0 | 0 | 0 | 0 | 170.5 | 0 |
0 | 0 | 0 | 0 | 0 | 170.5 |
Shear Modulus GV6 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2H6Ru (mp-697038) | 0.0132 | 0.000 | 3 |
Ba2H6Os (mp-697044) | 0.0126 | 0.000 | 3 |
Rb2CrF6 (mp-642160) | 0.0056 | 0.017 | 3 |
Rb2CrF6 (mp-560562) | 0.0045 | 0.017 | 3 |
Rb2CoF6 (mp-561078) | 0.0055 | 0.000 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.5907 | 0.000 | 4 |
Cs2TlSiH6 (mp-989560) | 0.7444 | 0.013 | 4 |
Cs4BiSbCl12 (mp-23583) | 0.6481 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.4960 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6403 | 0.047 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pt F |
Final Energy/Atom-4.2968 eV |
Corrected Energy-38.6715 eV
-38.6715 eV = -38.6715 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)