material

NiP2
ID:

mp-486
DOI:

10.17188/1208448

Tags: Nickel phosphide (1/2)

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
NM
Formation Energy / Atom
-0.361 eV

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

Energy Above Hull / Atom
0.011 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
4.48 g/cm3

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

Decomposes To
NiP2
Band Gap
0.583 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 27160 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.002 68.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 145.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.007 157.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 157.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.059 63.1
GaN (mp-804) <1 1 0> <1 0 1> 0.060 58.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.060 158.4
MgO (mp-1265) <1 1 1> <1 1 0> 0.060 312.9
Mg (mp-153) <1 0 0> <0 0 1> 0.062 217.7
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.079 293.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.080 333.2
GaN (mp-804) <1 0 0> <1 1 0> 0.090 134.1
Al2O3 (mp-1143) <1 1 1> <1 1 0> 0.095 223.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.095 108.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.098 63.1
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.100 293.1
GaN (mp-804) <0 0 1> <0 0 1> 0.103 36.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.106 223.5
AlN (mp-661) <0 0 1> <0 1 1> 0.111 144.5
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.122 175.9
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.125 158.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.130 181.4
AlN (mp-661) <1 0 1> <0 1 1> 0.131 144.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.131 326.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.133 290.3
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.141 221.8
AlN (mp-661) <1 1 0> <1 1 0> 0.163 134.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.172 63.1
ZnO (mp-2133) <1 1 1> <1 1 -1> 0.172 93.6
NdGaO3 (mp-3196) <1 0 0> <1 0 -1> 0.172 172.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.173 254.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.173 108.9
C (mp-66) <1 0 0> <1 0 0> 0.173 63.1
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.174 192.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.178 133.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.178 133.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.179 333.2
TiO2 (mp-390) <1 1 1> <1 1 -1> 0.188 327.5
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.191 253.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.192 254.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.194 223.5
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.195 275.3
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.203 89.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.207 145.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.207 268.2
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.227 137.7
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.233 253.5
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.251 254.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.252 31.5
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.252 103.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
96 54 26 0 8 0
54 343 70 0 3 0
26 70 357 0 -22 0
0 0 0 128 0 13
8 3 -22 0 39 0
0 0 0 13 0 32
Compliance Tensor Sij (10-12Pa-1)
11.8 -1.7 -0.7 0 -2.7 0
-1.7 3.3 -0.5 0 -0.2 0
-0.7 -0.5 3.1 0 1.9 0
0 0 0 8.1 0 -3.3
-2.7 -0.2 1.9 0 27.1 0
0 0 0 -3.3 0 33
Shear Modulus GV
83 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
3.49
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
33.69 0.00 -2.58
0.00 23.12 0.00
-2.58 0.00 22.76
Dielectric Tensor εij (total)
33.89 0.00 -2.34
0.00 28.28 0.00
-2.34 0.00 26.22
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
26.53
Polycrystalline dielectric constant εpoly
(total)
29.46
Refractive Index n
5.15
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAuO2 (mp-996961) 0.5171 0.034 3
LiAgO2 (mp-996997) 0.5159 0.001 3
AgAuO2 (mp-996980) 0.6595 0.006 3
LiSbO2 (mp-755703) 0.6001 0.003 3
LiAgO2 (mp-996962) 0.4454 0.000 3
AgO (mp-1065190) 0.6932 0.003 2
AgO (mp-1066856) 0.5573 0.006 2
P2Pd (mp-28266) 0.3855 0.000 2
CuO (mp-1064456) 0.7317 0.001 2
CuO (mp-704645) 0.7401 0.000 2
Ge (mp-137) 0.7007 0.238 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 P
Final Energy/Atom
-5.8963 eV
Corrected Energy
-35.3776 eV
-35.3776 eV = -35.3776 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 646107
  • 91560
  • 27160
Submitted by
User remarks:
  • Nickel phosphide (1/2)

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)