Final Magnetic Moment0.232 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.060 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPmMg + Pm |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 1 0> | 206.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 254.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 160.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 146.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 137.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 276.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 203.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 262.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 189.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 340.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 203.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 68.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 218.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 206.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 275.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 203.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 320.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 137.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 243.5 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 203.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 87.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 203.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 116.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 97.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 233.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 262.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 335.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 43.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 116.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 131.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 247.6 |
Al (mp-134) | <1 1 1> | <1 0 1> | 203.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 137.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 291.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 340.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 68.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 145.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 281.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 233.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 254.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 131.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 276.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 152.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ac2Mg (mp-985286) | 0.2324 | 0.013 | 2 |
Zr2Pd (mp-266) | 0.2552 | 0.000 | 2 |
Sm2Mg (mp-979028) | 0.0140 | 0.017 | 2 |
Hf2Pd (mp-11454) | 0.1622 | 0.000 | 2 |
Zr2Zn (mp-1018105) | 0.2104 | 0.015 | 2 |
MnGaNi2 (mp-606675) | 0.7137 | 0.005 | 3 |
MnGaNi2 (mp-604537) | 0.5484 | 0.008 | 3 |
Li2CuGe (mp-676117) | 0.4890 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points64 |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Mg_pv |
Final Energy/Atom-3.7552 eV |
Corrected Energy-11.2656 eV
-11.2656 eV = -11.2656 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)