material

ZrNi
ID:

mp-556
DOI:

10.17188/1269106

Tags: High pressure experimental phase Nickel zirconium (1/1) Zirconium nickel (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.454 eV

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

Energy Above Hull / Atom
0.000 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
7.40 g/cm3

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

Decomposes To
Stable
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

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

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]
LiF (mp-1138) <1 1 0> <0 1 0> 0.004 94.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.006 131.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.007 131.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.008 197.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.008 230.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.012 65.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.018 164.8
Ni (mp-23) <1 0 0> <0 0 1> 0.020 98.9
GaAs (mp-2534) <1 1 1> <1 1 0> 0.022 171.6
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.024 171.6
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.024 283.6
BN (mp-984) <1 0 0> <0 1 0> 0.027 135.1
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.033 135.1
BN (mp-984) <0 0 1> <0 1 0> 0.035 202.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 164.8
Ge (mp-32) <1 1 1> <1 1 0> 0.044 171.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.054 261.9
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.056 229.6
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.058 324.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.059 164.8
Te2W (mp-22693) <0 0 1> <0 1 0> 0.061 243.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.063 131.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.064 157.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.065 94.5
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.068 229.6
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.070 310.6
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.073 142.5
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.089 324.1
ZnO (mp-2133) <1 1 0> <1 0 1> 0.113 209.6
Mg (mp-153) <1 0 0> <0 1 0> 0.121 67.5
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.124 106.8
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.126 249.3
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.127 243.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.134 67.5
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.137 256.6
NaCl (mp-22862) <1 0 0> <0 1 0> 0.138 162.1
Ge (mp-32) <1 1 0> <1 0 0> 0.147 285.1
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.156 98.9
Ni (mp-23) <1 1 0> <0 1 0> 0.158 189.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.158 94.5
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.159 229.6
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.160 94.5
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.162 157.2
MgO (mp-1265) <1 1 0> <0 1 1> 0.173 284.9
GaTe (mp-542812) <1 0 0> <0 1 0> 0.177 135.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.179 65.9
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.181 261.9
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.183 178.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.184 171.6
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.185 202.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 117 124 0 0 0
117 196 102 0 0 0
124 102 175 0 0 0
0 0 0 9 0 0
0 0 0 0 65 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
10.9 -3.6 -5.7 0 0 0
-3.6 8.5 -2.4 0 0 0
-5.7 -2.4 11.1 0 0 0
0 0 0 114.2 0 0
0 0 0 0 15.4 0
0 0 0 0 0 13
Shear Modulus GV
45 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
3.93
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.7022 0.000 3
Zr2CoP (mp-29152) 0.6797 0.000 3
Zr2NiP (mp-29153) 0.7042 0.000 3
Hf2CoP (mp-29154) 0.6509 0.000 3
Ba2PtAu (mp-675690) 0.4421 0.011 3
SrCa2In2Ge (mp-619206) 0.6232 0.105 4
PrAu (mp-999306) 0.1732 0.000 2
CeAu (mp-1018087) 0.1085 0.000 2
YAu (mp-1066254) 0.1965 0.000 2
NdAu (mp-999338) 0.1647 0.000 2
HfNi (mp-1018056) 0.0960 0.000 2
Si (mp-1001113) 0.5708 0.477 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Zr_sv
Final Energy/Atom
-7.6178 eV
Corrected Energy
-30.4712 eV
-30.4712 eV = -30.4712 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105478
  • 647164
  • 96322
  • 647153
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel zirconium (1/1)

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)