material

Ni2P

ID:

mp-21167

DOI:

10.17188/1183670


Tags: Nickel phosphide (2/1) Dinickel phosphide *

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
-0.478 eV

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

Energy Above Hull / Atom
0.003 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
7.39 g/cm3

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

Decomposes To
Ni5P4 + Ni12P5
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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 208.5
SiC (mp-11714) <1 1 0> <1 1 1> 0.005 271.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 157.6
GaP (mp-2490) <1 1 1> <1 0 0> 0.011 157.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.011 157.6
KCl (mp-23193) <1 0 0> <1 1 0> 0.012 204.8
C (mp-66) <1 0 0> <1 1 0> 0.012 102.4
Ag (mp-124) <1 0 0> <1 0 0> 0.013 137.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.016 157.6
Ag (mp-124) <1 1 1> <0 0 1> 0.033 29.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.035 307.1
C (mp-48) <0 0 1> <1 0 0> 0.039 137.9
GaN (mp-804) <1 1 1> <1 1 0> 0.043 307.1
SiC (mp-11714) <1 1 1> <1 1 0> 0.046 273.0
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.050 102.4
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.053 295.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.062 178.6
Au (mp-81) <1 0 0> <1 0 0> 0.063 137.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.064 137.9
C (mp-66) <1 1 1> <0 0 1> 0.067 89.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.067 275.8
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.077 170.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.084 89.4
Cu (mp-30) <1 1 0> <0 0 1> 0.089 148.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.089 275.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.096 170.6
Au (mp-81) <1 1 1> <0 0 1> 0.105 29.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.112 102.4
AlN (mp-661) <1 1 1> <1 0 0> 0.119 197.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.125 285.7
C (mp-48) <1 1 0> <1 0 0> 0.129 236.4
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.132 307.1
GaSe (mp-1943) <1 1 0> <1 0 0> 0.133 118.2
LiF (mp-1138) <1 1 0> <1 0 1> 0.138 71.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.143 271.8
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.144 273.0
BN (mp-984) <0 0 1> <1 0 0> 0.145 177.3
Cu (mp-30) <1 1 1> <0 0 1> 0.149 89.4
Si (mp-149) <1 1 1> <1 0 0> 0.156 157.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.163 275.8
AlN (mp-661) <1 0 0> <1 0 0> 0.163 216.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.166 157.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.171 216.7
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.171 285.7
GaN (mp-804) <0 0 1> <1 0 0> 0.172 118.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.173 118.2
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.179 271.8
InAs (mp-20305) <1 1 0> <1 1 1> 0.185 271.8
Al (mp-134) <1 0 0> <1 0 0> 0.187 98.5
CdSe (mp-2691) <1 1 0> <1 1 1> 0.195 271.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 179 155 -0 0 0
179 262 155 -0 0 0
155 155 245 0 0 0
-0 -0 0 38 0 -0
0 0 0 0 38 0
0 0 0 -0 0 42
Compliance Tensor Sij (10-12Pa-1)
8 -3.9 -2.6 0 0 0
-3.9 8 -2.6 0 0 0
-2.6 -2.6 7.4 0 0 0
0 0 0 26.6 0 0
0 0 0 0 26.6 0
0 0 0 0 0 24
Shear Modulus GV
42 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv P
Final Energy/Atom
-6.1313 eV
Corrected Energy
-55.1817 eV
-55.1817 eV = -55.1817 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43395
  • 601077
  • 646102
  • 27162
  • 646108
  • 105306

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)