Final Magnetic Moment0.021 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-0.259 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density7.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi5As2 + K2NiAs2 + Ni11As8 |
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 MauguinP6 [174] |
HallP 6 |
Point Group6 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 0> | 146.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 253.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 316.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 329.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 329.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 189.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 329.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 255.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 255.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 219.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 255.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 255.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 255.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 146.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 292.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 315.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 260.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 329.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 253.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 253.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 329.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 189.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 292.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 255.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 146.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 182.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 329.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 292.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 146.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 329.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 219.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 253.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 316.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 316.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 109.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 329.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 255.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 182.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 189.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 292.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 292.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tm2Ni12As7 (mp-972759) | 0.2335 | 0.000 | 3 |
Er2Ni12As7 (mp-542718) | 0.2042 | 0.000 | 3 |
Pr2Ni12As7 (mp-861597) | 0.2661 | 0.000 | 3 |
Yb2Ni12As7 (mp-865923) | 0.1984 | 0.000 | 3 |
Tb2Ni12As7 (mp-867324) | 0.2055 | 0.000 | 3 |
LiCa2InGe2 (mp-570850) | 0.7465 | 0.000 | 4 |
Ba6Eu(ClF6)2 (mp-556702) | 0.5115 | 0.024 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ni_pv As |
Final Energy/Atom-5.2206 eV |
Corrected Energy-109.6321 eV
-109.6321 eV = -109.6321 eV (uncorrected energy)
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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)