Final Magnetic Moment17.933 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 / Atom0.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density13.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu + Er |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 153.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 225.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 112.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 263.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 230.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 276.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 263.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 276.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 162.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 263.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 284.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 195.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 263.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 112.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 130.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 166.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 121.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 263.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 325.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 284.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 301.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 284.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 121.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 195.6 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 276.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 162.3 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 230.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 263.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 332.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 225.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 230.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 276.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 284.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 195.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 338.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 263.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 112.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 230.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 301.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 325.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 225.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 188.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 263.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 75.3 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 276.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2486 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1308 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3616 | 0.193 | 4 |
CaNd3 (mp-983582) | 0.0028 | 0.089 | 2 |
YbPm3 (mp-981563) | 0.0172 | 0.081 | 2 |
Re3Sn (mp-974426) | 0.0159 | 0.549 | 2 |
Ti3Sn (mp-21030) | 0.0129 | 0.003 | 2 |
Li3Mg (mp-1094598) | 0.0088 | 0.006 | 2 |
Xe (mp-570510) | 0.0764 | 0.000 | 1 |
Tb (mp-1059813) | 0.0762 | 0.019 | 1 |
Lu (mp-1059288) | 0.0762 | 0.000 | 1 |
Ho (mp-1058701) | 0.0765 | 0.010 | 1 |
Er (mp-1057464) | 0.0761 | 0.007 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Pu |
Final Energy/Atom-11.6548 eV |
Corrected Energy-93.2383 eV
-93.2383 eV = -93.2383 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)