Final Magnetic Moment0.088 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.140 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Ni + MgNi2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 346.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 259.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 367.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 320.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 301.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 192.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 108.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 104.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 238.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 301.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 301.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 256.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 192.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 241.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 281.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 346.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 64.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 21.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 281.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 281.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 241.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 301.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 192.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 181.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 259.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2Mg3Si (mp-1095343) | 0.2037 | 0.119 | 3 |
Sc2Al3Ru (mp-10911) | 0.2287 | 0.000 | 3 |
Zr2Fe3Si (mp-16336) | 0.2141 | 0.099 | 3 |
Mg2Cu3Si (mp-10746) | 0.2130 | 0.000 | 3 |
Na2LiAu3 (mp-12815) | 0.1638 | 0.000 | 3 |
YMg2 (mp-1094418) | 0.1374 | 0.011 | 2 |
TaCo2 (mp-570430) | 0.1789 | 0.029 | 2 |
SrMg2 (mp-2572) | 0.1983 | 0.012 | 2 |
MgIr2 (mp-11883) | 0.2003 | 0.000 | 2 |
ThMn2 (mp-1095511) | 0.1863 | 0.073 | 2 |
Co (mp-1072089) | 0.2503 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ni_pv |
Final Energy/Atom-3.8286 eV |
Corrected Energy-22.9719 eV
-22.9719 eV = -22.9719 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)