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 / Atom-0.560 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 258.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 279.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 211.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 322.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 344.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 344.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 211.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 279.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 211.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 150.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 236.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 279.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 64.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 279.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 344.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 247.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 279.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 344.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 279.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 215.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 211.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 279.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 258.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 344.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 172.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 193.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 64.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 301.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 21.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 279.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 236.5 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 294.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 211.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 344.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.9 |
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 |
---|---|---|---|
U3Co7B2 (mp-505344) | 0.1256 | 0.000 | 3 |
Dy3Ni7B2 (mp-18399) | 0.0949 | 0.000 | 3 |
Tm3Ni7B2 (mp-1005955) | 0.0250 | 0.000 | 3 |
Yb3Ni7B2 (mp-570788) | 0.1913 | 0.000 | 3 |
Er3Ni7B2 (mp-17168) | 0.0468 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ni_pv B |
Final Energy/Atom-6.1752 eV |
Corrected Energy-148.2037 eV
-148.2037 eV = -148.2037 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)