material

ZrZnNi4

ID:

mp-11533

DOI:

10.17188/1188039


Tags: Nickel zinc zirconium (4/1/1)

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
Unknown
Formation Energy / Atom
-0.412 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
8.35 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 318.4
C (mp-66) <1 0 0> <1 0 0> 0.001 229.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 79.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.008 79.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 318.4
Ag (mp-124) <1 1 0> <1 1 0> 0.016 195.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.019 79.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.029 229.8
Mg (mp-153) <1 1 0> <1 1 0> 0.035 260.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.036 130.0
Mg (mp-153) <0 0 1> <1 1 1> 0.043 79.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.051 260.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.059 324.9
Au (mp-81) <1 1 0> <1 1 0> 0.073 195.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.079 229.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.083 275.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.083 130.0
GaN (mp-804) <1 1 0> <1 1 0> 0.089 260.0
CdS (mp-672) <0 0 1> <1 1 1> 0.092 318.4
Si (mp-149) <1 1 1> <1 1 0> 0.110 260.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.112 260.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.121 159.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.123 324.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.154 91.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.156 275.7
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.158 318.4
GaN (mp-804) <0 0 1> <1 1 0> 0.166 324.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.174 159.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.176 260.0
Au (mp-81) <1 0 0> <1 0 0> 0.181 229.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.189 130.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.189 159.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.200 183.8
GaP (mp-2490) <1 1 1> <1 1 0> 0.203 260.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.210 130.0
BN (mp-984) <1 0 0> <1 0 0> 0.252 229.8
Ni (mp-23) <1 1 0> <1 1 0> 0.254 195.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.275 260.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.290 183.8
C (mp-66) <1 1 0> <1 1 0> 0.297 195.0
C (mp-48) <0 0 1> <1 0 0> 0.312 321.7
Ag (mp-124) <1 0 0> <1 0 0> 0.318 229.8
BN (mp-984) <0 0 1> <1 0 0> 0.331 229.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.336 229.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.336 229.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.383 321.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.397 260.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.398 275.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.400 321.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.407 229.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 130 130 0 0 0
130 241 130 0 0 0
130 130 241 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.3 -2.3 0 0 0
-2.3 6.7 -2.3 0 0 0
-2.3 -2.3 6.7 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
73 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.21
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 Zn Zr_sv
Final Energy/Atom
-5.8999 eV
Corrected Energy
-35.3993 eV
-35.3993 eV = -35.3993 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105477

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)