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 / Atom0.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.194 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Si + Si |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 208.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 94.7 |
C (mp-48) | <1 0 1> | <0 1 0> | 252.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 101.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 104.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 57.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 126.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 179.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 126.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 130.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 325.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 59.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 126.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 298.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 325.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 163.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 286.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 163.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 286.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 57.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 31.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 260.6 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 284.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 195.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 252.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 284.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 325.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 114.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 101.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 157.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 284.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 63.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 122.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 325.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 325.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 122.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 179.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 325.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 182.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 221.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 221.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 63.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
52 | -1 | 103 | 0 | 0 | 0 |
-1 | 36 | 89 | 0 | 0 | 0 |
103 | 89 | 269 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-5.9 | -30.6 | 12.4 | 0 | 0 | 0 |
-30.6 | -11 | 15.3 | 0 | 0 | 0 |
12.4 | 15.3 | -6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 40.3 | 0 | 0 |
0 | 0 | 0 | 0 | 27.4 | 0 |
0 | 0 | 0 | 0 | 0 | 20.5 |
Shear Modulus GV33 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR-35 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy-6.33 |
Poisson's Ratio-0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DySiIr (mp-20281) | 0.5892 | 0.000 | 3 |
HoSiIr (mp-22222) | 0.5776 | 0.000 | 3 |
ErSiIr (mp-20733) | 0.5656 | 0.000 | 3 |
LuSiIr (mp-22440) | 0.5818 | 0.000 | 3 |
LuSiRh (mp-22801) | 0.5934 | 0.000 | 3 |
RbHg2 (mp-9827) | 0.6687 | 0.000 | 2 |
LaIn2 (mp-22282) | 0.6355 | 0.000 | 2 |
TmGa2 (mp-1956) | 0.6295 | 0.000 | 2 |
ScGa2 (mp-11412) | 0.5393 | 0.003 | 2 |
LuGa2 (mp-1077210) | 0.5938 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-4.0319 eV |
Corrected Energy-24.1911 eV
-24.1911 eV = -24.1911 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)