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-0.012 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. |
Density16.88 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 MauguinP4132 [213] |
HallP 4bd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.000 | 174.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 164.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.015 | 164.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.017 | 71.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.040 | 285.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.042 | 116.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.049 | 71.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.050 | 247.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.057 | 71.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.058 | 58.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.060 | 41.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.060 | 285.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.072 | 329.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.078 | 164.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.079 | 164.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.079 | 288.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.080 | 174.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.081 | 285.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.085 | 164.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.119 | 82.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.122 | 174.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.125 | 233.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.130 | 164.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.133 | 329.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.148 | 174.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.171 | 71.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.177 | 329.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.182 | 82.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.185 | 233.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.191 | 329.5 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.195 | 174.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.227 | 285.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.234 | 82.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.238 | 142.7 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.239 | 214.0 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.264 | 214.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.267 | 174.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.268 | 174.7 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.269 | 174.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.273 | 205.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.301 | 329.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.313 | 205.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.322 | 205.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.349 | 164.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.352 | 205.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.377 | 233.0 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.402 | 214.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.406 | 174.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.440 | 214.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.446 | 291.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
376 | 188 | 188 | 0 | 0 | 0 |
188 | 376 | 188 | 0 | 0 | 0 |
188 | 188 | 376 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 105 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 4 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.5 |
Shear Modulus GV101 GPa |
Bulk Modulus KV251 GPa |
Shear Modulus GR100 GPa |
Bulk Modulus KR251 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH251 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaMg14Ni (mp-1099078) | 0.5446 | 0.190 | 3 |
Mn3SiIr (mp-20330) | 0.1955 | 0.096 | 3 |
Mn3GeIr (mp-22492) | 0.2175 | 0.137 | 3 |
Mg3Ru2 (mp-625) | 0.3843 | 0.000 | 2 |
Fe3H (mp-984102) | 0.5221 | 0.600 | 2 |
TiNi (mp-603347) | 0.4969 | 0.017 | 2 |
Ni3H (mp-976948) | 0.5265 | 0.538 | 2 |
Zr4Sn3 (mp-1094226) | 0.4841 | 0.378 | 2 |
Mn (mp-542909) | 0.1814 | 0.055 | 1 |
N2 (mp-672234) | 0.5839 | 0.000 | 1 |
W (mp-1065340) | 0.5336 | 0.491 | 1 |
Cs (mp-1012110) | 0.6594 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Re_pv |
Final Energy/Atom-10.8660 eV |
Corrected Energy-217.3200 eV
-217.3200 eV = -217.3200 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)