material

Ni

ID:

mp-10257

DOI:

10.17188/1186853

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Nickel

Material Details

Final Magnetic Moment
1.351 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
0.027 eV

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

Energy Above Hull / Atom
0.027 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
9.01 g/cm3

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

Decomposes To
Ni
Band Gap
0.008 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
We have not yet calculated a detailed bandstructure for this material

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 21.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 229.0
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.006 102.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 101.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.006 229.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.007 139.6
Al (mp-134) <1 1 1> <0 0 1> 0.020 85.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.020 139.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.023 37.3
AlN (mp-661) <0 0 1> <0 0 1> 0.023 101.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.027 79.9
C (mp-48) <1 1 1> <0 0 1> 0.038 101.2
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.041 73.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.045 110.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.046 251.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.051 229.0
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.062 307.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.064 85.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.064 260.9
Al (mp-134) <1 1 0> <1 1 0> 0.064 69.8
Ge (mp-32) <1 1 0> <1 1 0> 0.066 139.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.066 69.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.068 69.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.068 161.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.072 213.0
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.073 307.7
C (mp-48) <0 0 1> <0 0 1> 0.077 5.3
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.078 114.0
C (mp-48) <1 0 0> <0 0 1> 0.078 95.8
Te2W (mp-22693) <1 0 1> <1 0 0> 0.080 100.8
TiO2 (mp-390) <0 0 1> <1 1 1> 0.080 73.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.081 213.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.086 211.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.087 213.0
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.091 159.6
TePb (mp-19717) <1 1 0> <1 0 1> 0.094 182.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.096 262.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.097 296.7
SiC (mp-7631) <1 1 1> <0 0 1> 0.100 165.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.100 70.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.101 161.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.106 251.9
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.107 219.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.107 79.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.111 229.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.116 69.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.119 201.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.126 221.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.128 186.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.128 50.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
2.04 J/m2 (0.13 eV/Å2)
Weighted work function Φ
4.80 eV
Shape factor η
5.08
Surface energy anisotropy αγ
0.066
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) 1.84, 0.12 5.09 0.18
(1010) 1.96, 0.12 4.86 0.25
(2021) 2.05, 0.13 4.81 0.25
(2130) 2.18, 0.14 4.53 0.02
(1012) 2.20, 0.14 4.64 0.18
(1120) 2.22, 0.14 4.42 0.00
(2112) 2.23, 0.14 4.55 0.12
(2131) 2.26, 0.14 4.46 0.00
(2241) 2.29, 0.14 4.41 0.00
(1121) 2.30, 0.14 4.41 0.00
(1011) 2.53, 0.16 4.30 0.00
(2132) 2.54, 0.16 4.52 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
320 142 128 0 0 -0
142 320 128 0 0 -0
128 128 336 0 0 -0
0 0 0 55 -0 0
0 0 0 -0 55 0
-0 -0 -0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.4 -1 0 0 0
-1.4 4.2 -1 0 0 0
-1 -1 3.8 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 11.2
Shear Modulus GV
78 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg14GaSi (mp-1026677) 0.0216 0.045 3
LiMg14Sb (mp-1026784) 0.0193 0.064 3
Mg14CdGa (mp-1026447) 0.0138 0.014 3
Mg14AlSi (mp-1028210) 0.0166 0.049 3
NaMg6Cd (mp-1017287) 0.0146 0.058 3
Cr8Ni50Mo15W2 (mp-767372) 0.2648 0.030 4
CrFeCoNi (mp-1012640) 0.2192 0.060 4
CrFeCoNi (mp-1096923) 0.4112 0.132 4
Pr3I (mp-975592) 0.0048 0.346 2
Li2Mg (mp-976885) 0.0051 0.014 2
Pm3I (mp-976867) 0.0036 0.355 2
Nd3I (mp-976581) 0.0019 0.358 2
Li2Mg (mp-1094576) 0.0023 0.013 2
In (mp-973111) 0.0056 0.011 1
Cu (mp-989782) 0.0056 0.006 1
Ar (mp-568145) 0.0014 0.001 1
H2 (mp-23907) 0.0055 0.000 1
Ba (mp-56) 0.0039 0.016 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
Final Energy/Atom
-5.7538 eV
Corrected Energy
-11.5076 eV
-11.5076 eV = -11.5076 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76668
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel

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)