Final Magnetic Moment0.002 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-0.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgSc2 + Mg3Sc |
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.
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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] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.000 | 54.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.000 | 67.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.001 | 64.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 67.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.002 | 67.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.003 | 323.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.005 | 54.9 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.006 | 67.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.006 | 73.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.006 | 89.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.007 | 271.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.008 | 116.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.009 | 64.7 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.009 | 156.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.013 | 54.9 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.014 | 67.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.018 | 201.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.021 | 323.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.027 | 64.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.028 | 323.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.029 | 64.7 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.030 | 156.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.032 | 207.0 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.033 | 90.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.034 | 64.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.035 | 73.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.035 | 51.7 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.036 | 89.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.038 | 54.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.039 | 128.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.040 | 156.8 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.044 | 232.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.045 | 156.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.045 | 12.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.045 | 164.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.048 | 51.7 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.052 | 292.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.053 | 323.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.054 | 194.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.054 | 18.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.057 | 12.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.057 | 22.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.060 | 164.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.060 | 194.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.060 | 54.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.068 | 18.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.071 | 284.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.072 | 22.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.081 | 329.3 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.083 | 274.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 42 | 42 | 0 | 0 | 0 |
42 | 62 | 42 | 0 | 0 | 0 |
42 | 42 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
34.7 | -13.9 | -13.9 | 0 | 0 | 0 |
-13.9 | 34.7 | -13.9 | 0 | 0 | 0 |
-13.9 | -13.9 | 34.7 | 0 | 0 | 0 |
0 | 0 | 0 | 19.5 | 0 | 0 |
0 | 0 | 0 | 0 | 19.5 | 0 |
0 | 0 | 0 | 0 | 0 | 19.5 |
Shear Modulus GV35 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy3.81 |
Poisson's Ratio0.26 |
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: Mg_pv Sc_sv |
Final Energy/Atom-4.0049 eV |
Corrected Energy-8.0097 eV
-8.0097 eV = -8.0097 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)