Final Magnetic Moment0.001 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 / Atom0.427 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.583 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. |
Density2.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Si |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.001 | 249.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 312.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.002 | 312.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.003 | 108.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.004 | 62.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.004 | 88.3 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.004 | 108.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.007 | 108.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.007 | 249.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.012 | 108.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.014 | 312.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.015 | 249.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.015 | 265.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.016 | 62.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.019 | 265.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.022 | 108.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.025 | 312.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.029 | 88.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.035 | 88.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.036 | 62.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.037 | 312.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.037 | 312.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.038 | 88.3 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.038 | 108.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.046 | 187.4 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.053 | 312.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.054 | 312.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.054 | 62.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.056 | 312.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.060 | 249.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.063 | 312.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.063 | 249.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.065 | 62.5 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.065 | 265.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.066 | 312.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.070 | 187.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.070 | 312.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.071 | 88.3 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.077 | 312.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.079 | 265.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.083 | 312.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.087 | 312.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.094 | 249.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.095 | 62.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.096 | 176.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.097 | 176.7 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.098 | 216.4 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.101 | 312.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.105 | 187.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.110 | 187.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
51 | 40 | 40 | 0 | 0 | 0 |
40 | 51 | 40 | 0 | 0 | 0 |
40 | 40 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
68 | -30.2 | -30.2 | 0 | 0 | 0 |
-30.2 | 68 | -30.2 | 0 | 0 | 0 |
-30.2 | -30.2 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 86.5 | 0 | 0 |
0 | 0 | 0 | 0 | 86.5 | 0 |
0 | 0 | 0 | 0 | 0 | 86.5 |
Shear Modulus GV9 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
ScB2 (mp-568384) | 0.0000 | 0.908 | 2 |
ThRu2 (mp-574438) | 0.0000 | 0.038 | 2 |
BiAu2 (mp-570113) | 0.0000 | 0.000 | 2 |
TmPt2 (mp-571271) | 0.0000 | 0.052 | 2 |
CaRh2 (mp-571262) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Explore more synthesis descriptions for materials of composition Mg2Si.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-2.4450 eV |
Corrected Energy-14.6702 eV
-14.6702 eV = -14.6702 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)