material
K2Ni12As7
ID:
mp-541810
DOI:
10.17188/1266099
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-0.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| 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 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| 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 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Ni_pv K_sv |
Final Energy/Atom-5.2180 eV |
Corrected Energy-109.5786 eV
-109.5786 eV = -109.5786 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 300138
Submitted by
User remarks:
- Potassium nickel arsenide (2/12/7)
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)