material

Zr2CoP

ID:

mp-29152

DOI:

10.17188/1203280


Tags: High pressure experimental phase Dizirconium cobalt 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
-0.934 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
6.73 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> <1 0 1> 0.015 307.4
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.018 269.0
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.020 124.5
CdS (mp-672) <0 0 1> <1 0 1> 0.023 76.9
Mg (mp-153) <1 1 0> <0 0 1> 0.029 57.9
SiC (mp-8062) <1 0 0> <0 1 1> 0.035 248.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.038 159.5
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.045 124.5
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.068 137.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.069 76.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.077 137.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.079 115.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.082 274.2
CsI (mp-614603) <1 0 0> <0 1 1> 0.084 124.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.090 96.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.091 108.8
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.092 83.0
PbS (mp-21276) <1 1 0> <1 0 1> 0.097 153.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.103 173.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.110 76.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.111 136.0
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.126 106.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.130 212.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.137 173.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.144 173.7
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.145 83.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.155 173.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.165 217.5
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.179 153.7
Mg (mp-153) <1 0 0> <0 1 1> 0.182 83.0
C (mp-48) <1 0 0> <1 1 1> 0.185 212.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.185 54.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.190 250.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.191 217.5
AlN (mp-661) <1 1 1> <1 0 1> 0.196 115.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.220 173.7
GaN (mp-804) <1 1 0> <0 0 1> 0.221 57.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.225 54.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.227 57.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.227 108.8
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.229 73.4
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.230 212.3
PbS (mp-21276) <1 1 1> <1 0 1> 0.240 307.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.254 274.2
C (mp-66) <1 1 1> <1 0 0> 0.259 244.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.270 244.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.278 190.3
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.280 73.4
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.290 124.5
GaP (mp-2490) <1 1 0> <0 0 1> 0.297 173.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 126 89 0 8 0
126 239 110 0 -5 0
89 110 276 0 0 0
0 0 0 92 0 -3
8 -5 0 0 77 0
0 0 0 -3 0 91
Compliance Tensor Sij (10-12Pa-1)
6.4 -3 -0.9 0 -0.8 0
-3 6.5 -1.6 0 0.7 0
-0.9 -1.6 4.6 0 0 0
0 0 0 10.9 0 0.3
-0.8 0.7 0 0 13.1 0
0 0 0 0.3 0 11
Shear Modulus GV
80 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCa2In2Ge (mp-619206) 0.2202 0.105 4
ThGa (mp-30669) 0.2468 0.000 2
GdGa (mp-20353) 0.2278 0.000 2
SmGa (mp-999177) 0.2437 0.000 2
NdGa (mp-1448) 0.2633 0.000 2
CeGa (mp-1018276) 0.2245 0.000 2
HoGa2Pd (mp-982511) 0.4772 0.000 3
Hf2CoP (mp-29154) 0.1567 0.000 3
Hf2NiP (mp-5918) 0.1515 0.000 3
TmGa2Pd (mp-11392) 0.4657 0.000 3
Zr2NiP (mp-29153) 0.1158 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: P Co Zr_sv
Final Energy/Atom
-8.3368 eV
Corrected Energy
-66.6945 eV
-66.6945 eV = -66.6945 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84825
Submitted by
User remarks:
  • High pressure experimental phase
  • Dizirconium cobalt 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)