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-1.540 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.327 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†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.000 | 141.1 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.000 | 172.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 141.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.004 | 141.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.004 | 172.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.005 | 199.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.007 | 141.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.009 | 141.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.009 | 172.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.014 | 199.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.020 | 299.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.055 | 299.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.074 | 199.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.076 | 299.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.077 | 299.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.083 | 141.1 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.083 | 299.3 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.084 | 172.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.097 | 199.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.103 | 299.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.115 | 199.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.130 | 199.6 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 0.138 | 141.1 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.174 | 299.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
20 | 8 | 8 | 0 | 0 | 0 |
8 | 20 | 8 | 0 | 0 | 0 |
8 | 8 | 20 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
66.1 | -19.1 | -19.1 | 0 | 0 | 0 |
-19.1 | 66.1 | -19.1 | 0 | 0 | 0 |
-19.1 | -19.1 | 66.1 | 0 | 0 | 0 |
0 | 0 | 0 | 137.4 | 0 | 0 |
0 | 0 | 0 | 0 | 137.4 | 0 |
0 | 0 | 0 | 0 | 0 | 137.4 |
Shear Modulus GV7 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR12 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.57 | -0.00 | 0.00 |
-0.00 | 3.57 | 0.00 |
0.00 | 0.00 | 3.57 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.85 | -0.00 | 0.00 |
-0.00 | 9.85 | 0.00 |
0.00 | 0.00 | 9.85 |
Polycrystalline dielectric constant
εpoly∞
3.57
|
Polycrystalline dielectric constant
εpoly
9.85
|
Refractive Index n1.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2PtCl6 (mp-23513) | 0.0012 | 0.000 | 3 |
K2TiCl6 (mp-27839) | 0.0048 | 0.000 | 3 |
Pt(NF3)2 (mp-1080536) | 0.0077 | 1.021 | 3 |
Rb2PtI6 (mp-28110) | 0.0005 | 0.000 | 3 |
Ir(NCl3)2 (mp-1078528) | 0.0060 | 1.051 | 3 |
Cs4TlSbCl12 (mp-650007) | 0.7117 | 0.000 | 4 |
LiMgH6Ir (mp-866640) | 0.3222 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6276 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Pd Cl |
Final Energy/Atom-3.1976 eV |
Corrected Energy-32.4620 eV
Uncorrected energy = -28.7780 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -32.4620 eV
|
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)