material
Ho2Ni2Sn
ID:
mp-1078261
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-0.601 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. |
Density9.59 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Electronic Structure
Band Structure and Density of States
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%)
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 |
|---|---|---|---|
| Pr2CdPd2 (mp-12974) | 0.1390 | 0.000 | 3 |
| La2MgNi2 (mp-4952) | 0.0856 | 0.000 | 3 |
| Dy2Ni2Sn (mp-1079840) | 0.1370 | 0.000 | 3 |
| Er2Ni2Sn (mp-1080713) | 0.1118 | 0.000 | 3 |
| Tm2Ni2Sn (mp-1095204) | 0.1247 | 0.000 | 3 |
| Zr3Ga2 (mp-30684) | 0.1100 | 0.000 | 2 |
| Th3Ge2 (mp-314) | 0.1652 | 0.000 | 2 |
| Ta3Ga2 (mp-16756) | 0.1173 | 0.000 | 2 |
| Nb3Ga2 (mp-11393) | 0.1150 | 0.000 | 2 |
| Hf3Si2 (mp-2105) | 0.1572 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ni_pv Sn_d |
Final Energy/Atom-5.5478 eV |
Corrected Energy-55.4776 eV
-55.4776 eV = -55.4776 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 196359
- 425430
Submitted by
User remarks:
- Holmium nickel tin (2/2/1)
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)