material

Ni

ID:

mp-23

DOI:

10.17188/1199153


Tags: Nickel - fcc, FM Nickel - gamma Nickel Nickel - fcc

Material Details

Final Magnetic Moment
0.625 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
0.000 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
9.03 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
Fm3m [225]
Hall
-F 4 2 3
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]
CsI (mp-614603) <1 0 0> <1 0 0> 0.011 61.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.018 139.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.021 110.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.021 110.8
Al (mp-134) <1 1 0> <1 1 0> 0.027 69.6
Al (mp-134) <1 1 1> <1 1 1> 0.028 85.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.028 307.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.031 191.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.034 61.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.042 61.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.045 139.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.048 156.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.052 191.4
Mg (mp-153) <1 1 1> <1 1 1> 0.060 213.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.076 69.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.078 85.3
CdS (mp-672) <1 1 1> <1 0 0> 0.082 209.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.089 61.5
C (mp-48) <0 0 1> <1 1 1> 0.093 21.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.094 295.9
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.095 156.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.099 110.8
CdS (mp-672) <1 1 0> <1 1 0> 0.104 295.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.107 110.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.109 61.5
Ge (mp-32) <1 1 0> <1 1 0> 0.114 139.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.114 85.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.115 191.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.116 85.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.123 160.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.131 139.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.131 110.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.133 313.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.135 330.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.137 277.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.142 160.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.148 191.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.152 104.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.154 332.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.154 61.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.169 156.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.170 221.5
NaCl (mp-22862) <1 1 1> <1 1 0> 0.176 278.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.209 69.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.214 85.3
C (mp-48) <1 0 0> <1 1 0> 0.218 156.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.222 270.7
BN (mp-984) <0 0 1> <1 0 0> 0.223 86.1
Mg (mp-153) <1 1 0> <1 1 0> 0.225 313.3
GaN (mp-804) <1 1 1> <1 1 0> 0.230 121.8
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 1.92, 0.12 0.60
(332) 2.09, 0.13 0.04
(322) 2.12, 0.13 0.06
(221) 2.17, 0.14 0.00
(100) 2.21, 0.14 0.19
(331) 2.23, 0.14 0.05
(211) 2.24, 0.14 0.00
(110) 2.29, 0.14 0.01
(311) 2.30, 0.14 0.04
(321) 2.32, 0.14 0.00
(320) 2.39, 0.15 0.00
(310) 2.40, 0.15 0.00
(210) 2.40, 0.15 0.01

Average (area-fraction-weighted) surface energy:
     γ = 2.04, 0.13

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
276 159 159 0 0 0
159 276 159 0 0 0
159 159 276 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 132
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.3 -2.3 0 0 0
-2.3 6.3 -2.3 0 0 0
-2.3 -2.3 6.3 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 7.6
Shear Modulus GV
102 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ni_pv
Final Energy/Atom
-5.7771 eV
Corrected Energy
-5.7771 eV
-5.7771 eV = -5.7771 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43397
  • 52231
  • 163354
  • 41508
  • 52265
  • 53807
  • 53808
  • 53809
  • 646089
  • 646085
  • 646087
  • 646088
  • 260169
  • 646090
  • 646091
  • 260172
  • 181716
  • 64989
  • 162279
  • 162415
  • 646092
  • 76667

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)