material

ZrNi2

ID:

mp-2250

DOI:

10.17188/1198744


Tags: Nickel zirconium (2/1)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.410 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.047 eV

The 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.

Density
8.19 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZrNi + ZrNi3
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 206.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 137.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 242.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 194.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.005 242.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 84.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 194.2
C (mp-48) <0 0 1> <1 1 1> 0.007 84.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.012 68.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.012 84.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.015 194.2
Mg (mp-153) <1 1 1> <1 0 0> 0.017 242.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.021 206.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 194.2
AlN (mp-661) <0 0 1> <1 0 0> 0.039 339.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.046 145.7
Al (mp-134) <1 1 0> <1 1 0> 0.051 68.7
Al (mp-134) <1 1 1> <1 1 1> 0.052 84.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.057 242.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.085 274.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.090 206.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.091 252.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.123 274.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.127 97.1
Cu (mp-30) <1 1 0> <1 1 0> 0.128 206.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.145 194.2
Ni (mp-23) <1 0 0> <1 0 0> 0.154 48.6
Ni (mp-23) <1 1 0> <1 1 0> 0.158 68.7
Ni (mp-23) <1 1 1> <1 1 1> 0.158 84.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.160 242.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.168 242.8
Si (mp-149) <1 0 0> <1 0 0> 0.172 242.8
Au (mp-81) <1 1 0> <1 1 0> 0.177 274.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.183 242.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.190 194.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.215 194.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.217 194.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.253 242.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.258 145.7
CdS (mp-672) <1 0 0> <1 0 0> 0.271 145.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.289 137.3
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.290 168.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.292 168.2
Ag (mp-124) <1 1 0> <1 1 0> 0.321 274.7
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.321 168.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.347 274.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.358 194.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.375 242.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.381 137.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.414 242.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 121 121 0 0 0
121 249 121 0 0 0
121 121 249 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.9 -1.9 0 0 0
-1.9 5.9 -1.9 0 0 0
-1.9 -1.9 5.9 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
73 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Zr_sv
Final Energy/Atom
-7.1108 eV
Corrected Energy
-42.6645 eV
-42.6645 eV = -42.6645 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105480
  • 105481
  • 647161

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)