Final Magnetic Moment0.999 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 / Atom1.058 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.058 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. |
Density1.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa + C |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiC (mp-7631) | <0 0 1> | <1 1 1> | 304.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 248.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 304.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 87.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 228.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 43.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 219.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 307.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 175.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 219.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 219.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 351.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 186.2 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 152.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 219.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 304.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 219.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 175.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 124.2 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 263.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 76.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 310.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 310.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 186.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 219.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 76.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 248.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 248.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 43.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 62.1 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 76.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 351.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 186.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 351.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 175.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 228.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 351.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 248.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 307.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 124.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 152.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 263.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 304.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 248.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 307.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 307.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 30 | 30 | 0 | 0 | 0 |
30 | 36 | 30 | 0 | 0 | 0 |
30 | 30 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
119.4 | -54.3 | -54.4 | 0 | 0 | 0 |
-54.3 | 119 | -54.3 | 0 | 0 | 0 |
-54.4 | -54.3 | 119.4 | 0 | 0 | 0 |
0 | 0 | 0 | 128.1 | 0 | 0 |
0 | 0 | 0 | 0 | 128.3 | 0 |
0 | 0 | 0 | 0 | 0 | 128.1 |
Shear Modulus GV6 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy1.29 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3Ag2Ge3 (mp-29166) | 0.3513 | 0.072 | 3 |
Li3Si3Ag2 (mp-29165) | 0.2239 | 0.127 | 3 |
EuAg2Sn (mp-865192) | 0.3121 | 0.013 | 3 |
GdCdPd2 (mp-866034) | 0.3521 | 0.032 | 3 |
UAl2Cu (mp-19872) | 0.3513 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.4057 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.4057 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.4057 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.4057 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.4057 | 0.029 | 4 |
UCr3 (mp-981233) | 0.0258 | 0.370 | 2 |
Rb3P (mp-974822) | 0.0736 | 0.119 | 2 |
TiAl (mp-1061123) | 0.1066 | 0.142 | 2 |
MnAu (mp-12675) | 0.0000 | 0.072 | 2 |
YMg (mp-1094701) | 0.0671 | 0.004 | 2 |
Be (mp-20) | 0.2422 | 0.096 | 1 |
Cs (mp-1) | 0.2674 | 0.039 | 1 |
S (mp-1063988) | 0.3859 | 1.137 | 1 |
Sb (mp-7761) | 0.2779 | 0.239 | 1 |
V (mp-146) | 0.3949 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv C |
Final Energy/Atom-2.2345 eV |
Corrected Energy-8.9382 eV
-8.9382 eV = -8.9382 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)