material
Zr8Ni21
ID:
mp-30260
DOI:
10.17188/1204664
Final Magnetic Moment0.002 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-0.434 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density8.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrNi + ZrNi3 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 256.3 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 288.8 |
| AlN (mp-661) | <1 1 1> | <0 1 -1> | 234.0 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 205.0 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 256.3 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 326.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 205.0 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 276.9 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 138.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 302.6 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 153.6 |
| GaN (mp-804) | <1 0 0> | <0 1 -1> | 234.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 151.3 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 326.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 218.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.4 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 273.8 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.2 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 218.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 256.3 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 326.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 256.3 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.8 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 261.1 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 67.0 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 256.3 |
| CdS (mp-672) | <1 1 1> | <0 1 -1> | 156.0 |
| LiF (mp-1138) | <1 0 0> | <1 1 -1> | 215.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.8 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 261.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 230.4 |
| Te2W (mp-22693) | <0 1 1> | <1 1 1> | 291.0 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 102.5 |
| Te2W (mp-22693) | <1 0 1> | <0 1 0> | 102.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 326.3 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 256.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 302.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 302.6 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 261.1 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 276.9 |
| Ag (mp-124) | <1 1 0> | <0 1 -1> | 311.9 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 326.3 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 218.3 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 256.3 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 307.2 |
| BN (mp-984) | <1 0 0> | <1 0 -1> | 96.3 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 307.2 |
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 |
|---|---|---|---|
| CaMg6Co (mp-1099114) | 0.5573 | 0.208 | 3 |
| Li2BiAu (mp-1078700) | 0.5700 | 0.040 | 3 |
| Hf8Ni21 (mp-27165) | 0.1272 | 0.041 | 2 |
| Hf3Ni7 (mp-27166) | 0.4162 | 0.032 | 2 |
| Mg4Si3 (mp-1074291) | 0.4535 | 0.246 | 2 |
| Mg2Si (mp-1074681) | 0.4486 | 0.186 | 2 |
| Mg4Si3 (mp-1074549) | 0.4489 | 0.217 | 2 |
| Nb (mp-1094120) | 0.5600 | 0.190 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ni_pv |
Final Energy/Atom-6.9778 eV |
Corrected Energy-202.3559 eV
-202.3559 eV = -202.3559 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 402864
- 647148
Submitted by
User remarks:
- Nickel zirconium (21/8)
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)