Final Magnetic Moment1.198 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.397 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. |
Density6.27 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 |
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.000 | 202.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.001 | 50.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.002 | 330.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.003 | 145.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.004 | 145.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.010 | 165.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.010 | 202.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.013 | 123.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.013 | 123.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.015 | 262.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.021 | 262.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.022 | 123.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.029 | 165.1 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.030 | 202.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.030 | 145.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.034 | 145.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.039 | 29.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.040 | 262.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.040 | 204.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.047 | 151.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.052 | 165.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.053 | 202.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.054 | 116.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.058 | 165.1 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.060 | 202.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.061 | 303.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.062 | 204.3 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.071 | 321.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.104 | 262.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.105 | 145.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.110 | 151.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.111 | 145.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.112 | 151.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.112 | 145.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.114 | 151.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.114 | 165.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.118 | 175.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.124 | 288.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.132 | 165.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.134 | 262.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.139 | 123.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.151 | 165.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.152 | 82.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.156 | 82.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.163 | 82.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.163 | 87.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.168 | 116.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.177 | 165.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.179 | 87.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.180 | 165.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
337 | 166 | 166 | 0 | 0 | 0 |
166 | 337 | 166 | 0 | 0 | 0 |
166 | 166 | 337 | 0 | 0 | 0 |
0 | 0 | 0 | 155 | 0 | 0 |
0 | 0 | 0 | 0 | 155 | 0 |
0 | 0 | 0 | 0 | 0 | 155 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 4.4 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 6.5 | 0 | 0 |
0 | 0 | 0 | 0 | 6.5 | 0 |
0 | 0 | 0 | 0 | 0 | 6.5 |
Shear Modulus GV127 GPa |
Bulk Modulus KV223 GPa |
Shear Modulus GR117 GPa |
Bulk Modulus KR223 GPa |
Shear Modulus GVRH122 GPa |
Bulk Modulus KVRH223 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiBBr2 (mp-631545) | 0.0000 | 1.679 | 3 |
KHg2B (mp-631525) | 0.0000 | 1.110 | 3 |
PrDyMg2 (mp-862757) | 0.0000 | 0.000 | 3 |
Y2MgRu (mp-865433) | 0.0000 | 0.060 | 3 |
YbZrRh2 (mp-865536) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
MgSn3 (mp-1094230) | 0.0000 | 0.091 | 2 |
Mn3Sn (mp-1018023) | 0.0000 | 0.223 | 2 |
Pd3N (mp-999296) | 0.0000 | 1.017 | 2 |
LiB (mp-1001831) | 0.0000 | 0.386 | 2 |
NbCr3 (mp-999390) | 0.0000 | 0.122 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Fe_pv Si |
Final Energy/Atom-6.9232 eV |
Corrected Energy-27.6926 eV
-27.6926 eV = -27.6926 eV (uncorrected energy)
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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)