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-2.869 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.377 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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.
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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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.000 | 114.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.001 | 186.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 65.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.001 | 93.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.003 | 186.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.006 | 279.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.010 | 65.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.010 | 114.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.011 | 93.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.015 | 114.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.015 | 114.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.019 | 329.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.024 | 65.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.034 | 263.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.036 | 197.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.039 | 65.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.042 | 65.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.042 | 197.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.042 | 329.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.045 | 93.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.046 | 329.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.046 | 279.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.047 | 329.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.048 | 93.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.049 | 114.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.051 | 131.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.059 | 93.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.059 | 263.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.068 | 131.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.069 | 279.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.078 | 186.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.082 | 131.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.086 | 65.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.086 | 65.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.087 | 93.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.090 | 279.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.098 | 93.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.099 | 93.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.099 | 65.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.102 | 114.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.103 | 114.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.113 | 329.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.113 | 93.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.117 | 263.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.118 | 114.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.119 | 263.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.119 | 93.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.126 | 93.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.126 | 329.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.132 | 65.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 80 | 80 | 0 | 0 | 0 |
80 | 117 | 80 | 0 | 0 | 0 |
80 | 80 | 117 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19 | -7.7 | -7.7 | 0 | 0 | 0 |
-7.7 | 19 | -7.7 | 0 | 0 | 0 |
-7.7 | -7.7 | 19 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV52 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy2.63 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.79 | -0.00 | 0.00 |
-0.00 | 2.79 | 0.00 |
0.00 | 0.00 | 2.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.01 | -0.00 | 0.00 |
-0.00 | 24.01 | 0.00 |
0.00 | 0.00 | 24.01 |
Polycrystalline dielectric constant
εpoly∞
2.79
|
Polycrystalline dielectric constant
εpoly
24.01
|
Refractive Index n1.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsNbN2 (mp-8978) | 0.0000 | 0.008 | 3 |
CsScO2 (mp-754826) | 0.0000 | 0.000 | 3 |
CsAlO2 (mp-14069) | 0.0000 | 0.000 | 3 |
RbFeO2 (mp-772592) | 0.0000 | 0.072 | 3 |
KAlO2 (mp-1084785) | 0.0000 | 0.066 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Al O |
Final Energy/Atom-6.1732 eV |
Corrected Energy-52.1945 eV
-52.1945 eV = -49.3854 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)