material

NiP3
ID:

mp-2301
DOI:

10.17188/1199162

Tags: Nickel phosphide (1/3)

Material Details

Final Magnetic Moment
0.002 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
-0.303 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
4.21 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

Electronic Structure

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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 306.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 259.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 306.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 106.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.003 173.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 106.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 61.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.013 106.0
C (mp-48) <1 0 0> <1 1 0> 0.014 173.1
Ni (mp-23) <1 0 0> <1 0 0> 0.018 61.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 244.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.022 244.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.023 86.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.023 61.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.026 306.1
Mg (mp-153) <0 0 1> <1 1 1> 0.027 106.0
BN (mp-984) <0 0 1> <1 0 0> 0.037 306.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.040 306.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.052 306.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.052 106.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.053 86.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.054 61.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.058 86.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.059 61.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.079 306.1
CdS (mp-672) <0 0 1> <1 1 1> 0.088 106.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.105 259.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.109 61.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.109 106.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.120 306.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.139 244.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.146 86.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.161 106.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.200 86.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.201 61.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.212 86.6
Ag (mp-124) <1 0 0> <1 0 0> 0.215 306.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.222 244.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.233 259.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.251 306.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.264 259.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.289 183.7
Al (mp-134) <1 1 0> <1 1 0> 0.343 259.7
Si (mp-149) <1 1 0> <1 1 0> 0.343 86.6
Si (mp-149) <1 0 0> <1 0 0> 0.349 61.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.357 86.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.358 306.1
Au (mp-81) <1 0 0> <1 0 0> 0.359 306.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.363 61.2
Ge (mp-32) <1 0 0> <1 0 0> 0.367 306.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
225 60 60 0 0 0
60 225 60 0 0 0
60 60 225 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
5 -1.1 -1.1 0 0 0
-1.1 5 -1.1 0 0 0
-1.1 -1.1 5 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.1 0
0 0 0 0 0 14.1
Shear Modulus GV
76 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ge3Rh2Se3 (mp-976401) 0.3833 0.000 3
CoSbS (mp-4962) 0.4332 0.010 3
SnTePd (mp-567945) 0.4290 0.000 3
Mg(SnO2)2 (mvc-6497) 0.4468 0.109 3
Co2(GeS)3 (mp-2956) 0.4235 0.000 3
Li2Co3BiO8 (mp-770594) 0.5659 0.000 4
Li2Co3SnO8 (mp-765424) 0.5542 0.203 4
Li2Cr3SnO8 (mp-770200) 0.5715 0.032 4
LiCrSiO4 (mp-765908) 0.5667 0.054 4
LiFeSbO4 (mp-771926) 0.5730 0.002 4
As3Rh (mp-8182) 0.1245 0.000 2
As3Ir (mp-540912) 0.1414 0.000 2
P3Rh (mp-1357) 0.0503 0.000 2
P3Ir (mp-13853) 0.0640 0.000 2
CoP3 (mp-1944) 0.1351 0.000 2
Li4V2Cr3Sb3O16 (mp-775451) 0.7050 0.096 5
Li4V2Cr3Fe3O16 (mp-770523) 0.7052 0.264 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.6992 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.6898 5.876 5
Li4V3Co3(WO8)2 (mp-763152) 0.7078 0.263 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
-5.8077 eV
Corrected Energy
-92.9228 eV
Uncorrected energy = -92.9228 eV Corrected energy = -92.9228 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23714
  • 92394
Submitted by
User remarks:
  • Nickel phosphide (1/3)

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)