material

ZrNi3

ID:

mp-485

DOI:

10.17188/1208441


Tags: Nickel zirconium (3/1)

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
-0.457 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
8.43 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.007 171.3
BN (mp-984) <1 0 1> <1 0 1> 0.019 100.5
GaN (mp-804) <0 0 1> <0 0 1> 0.032 171.3
Ge (mp-32) <1 1 1> <0 0 1> 0.044 171.3
BN (mp-984) <1 0 0> <1 1 1> 0.045 232.9
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.054 251.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.057 97.9
AlN (mp-661) <1 0 0> <1 0 0> 0.067 251.7
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.069 326.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.080 228.8
SiC (mp-11714) <1 0 0> <1 1 1> 0.082 93.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.085 91.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.088 114.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.094 160.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.098 137.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.103 237.8
Mg (mp-153) <1 0 1> <1 0 1> 0.107 301.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.114 293.6
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.116 237.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.116 220.2
PbSe (mp-2201) <1 0 0> <1 0 1> 0.123 234.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.124 171.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.125 228.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.146 269.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.148 91.5
BN (mp-984) <0 0 1> <1 1 0> 0.152 118.9
GaSb (mp-1156) <1 0 0> <1 0 1> 0.157 234.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.158 356.7
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.163 234.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.188 183.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.190 48.9
CdSe (mp-2691) <1 0 0> <1 0 1> 0.192 234.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.196 318.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.201 158.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.204 318.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.207 160.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.209 160.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.209 318.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.214 24.5
BN (mp-984) <1 1 0> <1 1 0> 0.215 198.2
SiC (mp-7631) <1 1 0> <1 0 0> 0.215 160.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.215 277.5
Mg (mp-153) <1 1 1> <1 0 1> 0.221 268.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.221 160.2
C (mp-48) <1 1 1> <1 0 0> 0.223 68.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.224 279.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.230 24.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.233 268.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.238 73.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
268 121 114 0 0 0
121 268 114 0 0 0
114 114 302 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
5 -1.7 -1.2 0 0 0
-1.7 5 -1.2 0 0 0
-1.2 -1.2 4.2 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 13.5
Shear Modulus GV
71 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
170 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.32

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
-6.9275 eV
Corrected Energy
-55.4200 eV
-55.4200 eV = -55.4200 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105482
  • 105483

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)