material
SmNiAs
ID:
mp-16734
DOI:
10.17188/1192130
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.041 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. |
Density8.14 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 58.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 145.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 163.3 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 254.3 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 109.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 284.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 226.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 240.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.0 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 226.3 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 226.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 286.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.9 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 63.6 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 153.0 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 254.5 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 218.5 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 87.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 254.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 254.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 339.4 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 1> | 286.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 212.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 222.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 226.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 305.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 226.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 226.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 113.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 188.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 14.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 159.8 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 198.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 81.6 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 141.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 113.1 |
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 |
|---|---|---|---|
| DyGa2 (mp-20064) | 0.0023 | 0.000 | 2 |
| CeGa2 (mp-2209) | 0.0073 | 0.000 | 2 |
| HoGa2 (mp-1256) | 0.0032 | 0.000 | 2 |
| ErGa2 (mp-2422) | 0.0100 | 0.000 | 2 |
| TbSi2 (mp-1535) | 0.0068 | 0.009 | 2 |
| CaZnSi (mp-16266) | 0.0056 | 0.000 | 3 |
| EuZnGe (mp-9873) | 0.0064 | 0.000 | 3 |
| BaAgAs (mp-7359) | 0.0043 | 0.000 | 3 |
| LaSeF (mp-7738) | 0.0037 | 0.000 | 3 |
| SrZnSn (mp-1019279) | 0.0029 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points50 |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv As Sm_3 |
Final Energy/Atom-6.0918 eV |
Corrected Energy-18.2755 eV
-18.2755 eV = -18.2755 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 416244
Submitted by
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)