Final Magnetic Moment0.017 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-0.112 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. |
Density4.34 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 MauguinPm3m [221] |
Hall-P 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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.002 | 141.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 244.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.003 | 200.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.003 | 157.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.005 | 78.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.012 | 200.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.016 | 188.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.019 | 62.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.022 | 200.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.030 | 267.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.042 | 62.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.042 | 326.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.045 | 62.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.050 | 109.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.052 | 66.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.056 | 109.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.056 | 44.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.056 | 109.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.057 | 244.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.061 | 355.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.066 | 190.7 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.066 | 54.5 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.072 | 133.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.073 | 78.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.074 | 133.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.076 | 236.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.079 | 31.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.080 | 355.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.081 | 200.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.084 | 27.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.087 | 62.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.098 | 314.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.100 | 78.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.104 | 141.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.105 | 89.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.106 | 251.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.112 | 109.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.113 | 44.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.113 | 200.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.114 | 109.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.121 | 15.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.122 | 200.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.122 | 141.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.124 | 62.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.126 | 78.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.129 | 178.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.130 | 267.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.132 | 311.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.140 | 157.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.143 | 44.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 28 | 28 | 0 | 0 | 0 |
28 | 47 | 28 | 0 | 0 | 0 |
28 | 28 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
38.2 | -14.3 | -14.3 | 0 | 0 | 0 |
-14.3 | 38.2 | -14.3 | 0 | 0 | 0 |
-14.3 | -14.3 | 38.2 | 0 | 0 | 0 |
0 | 0 | 0 | 27.8 | 0 | 0 |
0 | 0 | 0 | 0 | 27.8 | 0 |
0 | 0 | 0 | 0 | 0 | 27.8 |
Shear Modulus GV25 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy2.45 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 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 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Mg_pv |
Final Energy/Atom-3.3783 eV |
Corrected Energy-6.7565 eV
-6.7565 eV = -6.7565 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)