material

Zr2NiP

ID:

mp-29153

DOI:

10.17188/1203281


Tags: High pressure experimental phase Dizirconium nickel 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
-0.995 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
6.69 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

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]
InP (mp-20351) <1 1 1> <0 0 1> 0.001 307.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 269.1
CdS (mp-672) <0 0 1> <0 0 1> 0.012 76.9
Au (mp-81) <1 0 0> <0 1 1> 0.013 208.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.022 160.2
SiC (mp-8062) <1 0 0> <0 1 1> 0.023 250.2
Ag (mp-124) <1 0 0> <0 1 1> 0.025 208.5
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.034 125.1
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.042 173.0
Mg (mp-153) <1 0 0> <0 1 1> 0.049 83.4
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.058 250.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.065 138.0
Mg (mp-153) <1 1 0> <0 0 1> 0.066 57.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.076 173.0
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.086 125.1
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.086 83.4
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.094 333.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.109 76.9
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.111 74.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.112 96.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.128 230.7
InAs (mp-20305) <1 1 1> <1 0 0> 0.132 328.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.134 57.7
CdS (mp-672) <1 0 1> <1 1 0> 0.149 322.1
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.152 328.0
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.158 125.1
CsI (mp-614603) <1 0 0> <0 1 1> 0.162 125.1
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.173 166.8
WS2 (mp-224) <0 0 1> <0 1 1> 0.173 166.8
AlN (mp-661) <1 1 1> <1 0 1> 0.184 115.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.187 76.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.195 115.4
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.205 138.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.211 307.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.214 173.0
PbS (mp-21276) <1 1 0> <0 0 1> 0.221 153.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.226 328.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.227 173.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.243 173.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.250 276.1
C (mp-48) <0 0 1> <1 0 0> 0.254 109.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.257 134.6
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.258 83.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.262 173.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.264 153.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.264 230.7
Ni (mp-23) <1 0 0> <0 1 1> 0.266 125.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.271 96.1
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.273 125.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.276 249.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
232 111 91 0 9 0
111 256 99 0 -2 0
91 99 278 0 -0 0
0 0 0 92 0 -8
9 -2 -0 0 74 0
0 0 0 -8 0 103
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.1 -1.2 0 -0.8 0
-2.1 5.3 -1.2 0 0.4 0
-1.2 -1.2 4.4 0 0.1 0
0 0 0 10.9 0 0.8
-0.8 0.4 0.1 0 13.6 0
0 0 0 0.8 0 9.8
Shear Modulus GV
85 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCa2In2Ge (mp-619206) 0.2876 0.105 4
ThGa (mp-30669) 0.2048 0.000 2
SmGa (mp-999177) 0.2233 0.000 2
ThAl (mp-178) 0.2109 0.022 2
NdGa (mp-1448) 0.2205 0.000 2
CeGa (mp-1018276) 0.1981 0.000 2
HoGa2Pd (mp-982511) 0.4877 0.000 3
Zr2CoP (mp-29152) 0.1158 0.000 3
Hf2CoP (mp-29154) 0.2021 0.000 3
Hf2NiP (mp-5918) 0.1435 0.000 3
TmGa2Pd (mp-11392) 0.4724 0.000 3
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: Zr_sv Ni_pv P
Final Energy/Atom
-8.0654 eV
Corrected Energy
-64.5230 eV
-64.5230 eV = -64.5230 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84826
Submitted by
User remarks:
  • High pressure experimental phase
  • Dizirconium nickel phosphide

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)