material

NiP2
ID:

mp-22619
DOI:

10.17188/1198828

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
-0.372 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
4.94 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 22221 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.

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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 51.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 154.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 252.3
C (mp-48) <0 0 1> <1 1 1> 0.003 206.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.004 267.6
C (mp-66) <1 1 1> <1 1 1> 0.005 154.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.012 237.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.013 206.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.013 168.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.021 51.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.021 42.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.024 29.7
Si (mp-149) <1 1 1> <1 1 1> 0.024 51.5
Si (mp-149) <1 1 0> <1 1 0> 0.025 42.0
Al (mp-134) <1 1 0> <1 1 0> 0.025 252.3
Si (mp-149) <1 0 0> <1 0 0> 0.028 29.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.029 126.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.037 154.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.038 154.5
Ge (mp-32) <1 0 0> <1 0 0> 0.042 267.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.042 126.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.059 89.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.073 148.7
Cu (mp-30) <1 1 0> <1 1 0> 0.079 168.2
GaN (mp-804) <1 0 0> <1 0 0> 0.082 267.6
Cu (mp-30) <1 0 0> <1 0 0> 0.087 118.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.091 154.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.093 84.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.106 208.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.109 267.6
Al (mp-134) <1 0 0> <1 0 0> 0.127 148.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.135 126.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.156 237.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.157 148.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.161 126.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.166 267.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.187 42.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.188 294.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.190 327.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.197 297.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.202 148.7
Ni (mp-23) <1 1 0> <1 1 0> 0.215 336.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.219 126.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.220 148.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.226 237.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.247 206.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.248 178.4
Ag (mp-124) <1 1 1> <1 1 1> 0.252 206.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.276 51.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.276 126.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
344 45 45 0 0 0
45 344 45 0 0 0
45 45 344 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
3 -0.3 -0.3 0 0 0
-0.3 3 -0.3 0 0 0
-0.3 -0.3 3 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 13.7
Shear Modulus GV
104 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiAsS (mp-3830) 0.1368 0.000 3
NiPS (mp-505820) 0.1552 0.000 3
CoAsS (mp-4627) 0.1616 0.001 3
AsPdSe (mp-10849) 0.1331 0.000 3
SbPdSe (mp-4368) 0.1742 0.000 3
Li2Co3BiO8 (mp-770594) 0.5953 0.000 4
Li2Co3SnO8 (mp-765424) 0.5735 0.203 4
Li2Cr3SnO8 (mp-770200) 0.5939 0.032 4
Li2Ni3SnO8 (mp-775515) 0.5827 0.044 4
CuAsPtS2 (mp-1078511) 0.5326 0.000 4
SiAs2 (mp-21268) 0.0051 0.118 2
As2Pd (mp-20465) 0.0208 0.000 2
OsS2 (mp-20905) 0.0041 0.000 2
As2Pt (mp-2513) 0.0179 0.000 2
FeS2 (mp-226) 0.0319 0.008 2
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7448 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7345 5.876 5
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
-5.9072 eV
Corrected Energy
-70.8861 eV
-70.8861 eV = -70.8861 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 22221
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)