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-0.736 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. |
Density7.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 146.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 206.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.000 | 63.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.001 | 253.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.005 | 292.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.009 | 73.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.010 | 103.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.011 | 146.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.012 | 206.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.013 | 253.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.017 | 329.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.025 | 219.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.025 | 292.4 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.043 | 258.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.044 | 155.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.045 | 36.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.051 | 73.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.052 | 51.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.063 | 310.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.064 | 292.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.065 | 63.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.069 | 292.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.071 | 51.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.074 | 63.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.082 | 292.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.115 | 182.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.120 | 36.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.121 | 146.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.121 | 292.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.123 | 155.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.135 | 109.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.136 | 292.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.137 | 51.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.143 | 63.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.149 | 155.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.151 | 182.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.156 | 316.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.167 | 310.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.167 | 292.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.168 | 182.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.179 | 206.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.190 | 219.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.192 | 292.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.192 | 182.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.193 | 189.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.207 | 329.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.211 | 329.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.211 | 206.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.220 | 109.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.223 | 255.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
163 | 121 | 121 | 0 | 0 | 0 |
121 | 163 | 121 | 0 | 0 | 0 |
121 | 121 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 104 | 0 | 0 |
0 | 0 | 0 | 0 | 104 | 0 |
0 | 0 | 0 | 0 | 0 | 104 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.9 | -7.2 | -7.2 | 0 | 0 | 0 |
-7.2 | 16.9 | -7.2 | 0 | 0 | 0 |
-7.2 | -7.2 | 16.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.6 | 0 | 0 |
0 | 0 | 0 | 0 | 9.6 | 0 |
0 | 0 | 0 | 0 | 0 | 9.6 |
Shear Modulus GV71 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR135 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy3.86 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeMg2Cu (mp-30504) | 0.0000 | 0.226 | 3 |
MgCdAg2 (mp-30727) | 0.0000 | 0.000 | 3 |
NaLi2Sb (mp-5077) | 0.0000 | 0.000 | 3 |
LuInPd2 (mp-12129) | 0.0000 | 0.000 | 3 |
ErInPd2 (mp-11371) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.000 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Lu (mp-10190) | 0.0000 | 0.132 | 1 |
Na (mp-127) | 0.0000 | 0.012 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Ir |
Final Energy/Atom-5.2958 eV |
Corrected Energy-21.1833 eV
-21.1833 eV = -21.1833 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)