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-0.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrMg2 + Sr |
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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.000 | 88.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.000 | 91.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 88.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.000 | 213.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.001 | 88.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.001 | 122.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.003 | 158.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.003 | 224.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.004 | 273.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.004 | 158.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.005 | 149.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.005 | 264.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.005 | 228.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.006 | 213.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.007 | 316.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.008 | 224.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.008 | 316.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.010 | 228.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.012 | 123.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.014 | 35.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.017 | 49.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.021 | 224.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.022 | 158.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.025 | 74.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.026 | 91.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.027 | 193.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.031 | 199.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.032 | 17.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.035 | 224.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.038 | 24.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.038 | 199.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.039 | 316.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.040 | 30.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.040 | 224.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.041 | 123.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.042 | 88.0 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.043 | 99.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.045 | 213.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.051 | 99.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.055 | 281.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.057 | 124.5 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.059 | 213.4 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.063 | 224.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.064 | 281.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.066 | 88.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.066 | 17.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.067 | 70.4 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.070 | 174.3 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.070 | 323.7 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.074 | 213.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
25 | 16 | 16 | 0 | 0 | 0 |
16 | 25 | 16 | 0 | 0 | 0 |
16 | 16 | 25 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
81.5 | -32 | -32 | 0 | 0 | 0 |
-32 | 81.5 | -32 | 0 | 0 | 0 |
-32 | -32 | 81.5 | 0 | 0 | 0 |
0 | 0 | 0 | 51.5 | 0 | 0 |
0 | 0 | 0 | 0 | 51.5 | 0 |
0 | 0 | 0 | 0 | 0 | 51.5 |
Shear Modulus GV13 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy3.17 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv |
Final Energy/Atom-1.6912 eV |
Corrected Energy-3.3825 eV
-3.3825 eV = -3.3825 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)