Final Magnetic Moment0.004 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-0.076 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgIn + Mg3In |
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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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%)
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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] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.000 | 150.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.000 | 183.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.000 | 61.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.002 | 237.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.003 | 61.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.004 | 61.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.005 | 288.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.006 | 259.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.009 | 299.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.010 | 199.9 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.011 | 173.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.012 | 67.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.012 | 317.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.014 | 202.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.014 | 61.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.018 | 86.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.019 | 61.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.020 | 61.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.022 | 346.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.022 | 202.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.023 | 144.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.024 | 259.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.026 | 144.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.026 | 237.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.027 | 183.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.027 | 183.8 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.029 | 237.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.032 | 288.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.035 | 183.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.039 | 144.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.041 | 202.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.042 | 144.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.044 | 199.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.045 | 183.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.052 | 230.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.056 | 259.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.056 | 245.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.058 | 150.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.064 | 288.6 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.065 | 306.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.068 | 57.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.071 | 115.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.071 | 144.3 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.073 | 306.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.079 | 288.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.082 | 259.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.082 | 317.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.084 | 144.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.090 | 317.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.093 | 288.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 29 | 34 | 0 | 0 | 0 |
29 | 65 | 34 | 0 | 0 | 0 |
34 | 34 | 42 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.8 | -0.8 | -21.3 | 0 | 0 | 0 |
-0.8 | 26.8 | -21.3 | 0 | 0 | 0 |
-21.3 | -21.3 | 58.6 | 0 | 0 | 0 |
0 | 0 | 0 | 94.3 | 0 | 0 |
0 | 0 | 0 | 0 | 94.3 | 0 |
0 | 0 | 0 | 0 | 0 | 55.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.85 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnAsRh (mp-20207) | 0.6164 | 0.129 | 3 |
Ti4Ga3Ni2 (mp-30705) | 0.6507 | 0.052 | 3 |
Hf6Al2Pt (mp-1079155) | 0.7319 | 0.000 | 3 |
Li2Sb (mp-9563) | 0.5982 | 0.000 | 2 |
In4Ag9 (mp-21975) | 0.6210 | 0.000 | 2 |
Mg2Tl (mp-567244) | 0.4479 | 0.011 | 2 |
Al4Cu9 (mp-593) | 0.6294 | 0.000 | 2 |
Lu8Te (mp-11584) | 0.4198 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv In_d |
Final Energy/Atom-2.0574 eV |
Corrected Energy-18.5164 eV
-18.5164 eV = -18.5164 eV (uncorrected energy)
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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)