material

CoP2

ID:

mp-14285

DOI:

10.17188/1190594


Tags: Cobalt diphosphide - prepared at high pressure

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
Unknown
Formation Energy / Atom
-0.532 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
5.11 g/cm3

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

Decomposes To
Stable
Band Gap
0.436 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/c [14]
Hall
-P 2ybc
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 ↑ ↓

  • 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]
Ni (mp-23) <1 0 0> <0 0 1> 0.002 61.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 245.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.023 61.4
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.024 134.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.026 167.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.033 61.4
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.055 134.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.059 215.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.060 215.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.061 84.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.070 30.7
InP (mp-20351) <1 1 1> <1 1 -1> 0.073 307.0
Te2W (mp-22693) <0 0 1> <1 1 1> 0.076 177.6
MgO (mp-1265) <1 1 1> <1 1 -1> 0.077 219.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.080 153.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.084 30.7
MoS2 (mp-1434) <1 1 0> <1 0 -1> 0.086 234.4
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.087 167.4
CdS (mp-672) <0 0 1> <0 1 1> 0.091 167.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.106 245.8
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.133 177.6
TePb (mp-19717) <1 0 0> <1 0 1> 0.134 260.0
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.136 52.0
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.138 254.8
GaSe (mp-1943) <1 0 1> <0 1 1> 0.141 208.9
MoS2 (mp-1434) <1 1 1> <1 0 -1> 0.143 234.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.152 276.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.154 30.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.162 61.4
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.170 311.5
Ag (mp-124) <1 0 0> <0 0 1> 0.173 153.6
ZnO (mp-2133) <1 1 1> <0 1 0> 0.211 254.8
GaN (mp-804) <1 1 0> <1 0 -1> 0.218 200.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.226 215.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.239 252.5
SiC (mp-7631) <1 0 0> <1 1 1> 0.246 236.9
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.247 167.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.261 124.5
C (mp-66) <1 1 1> <0 1 0> 0.269 311.5
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.277 334.3
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.279 311.5
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.285 208.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.286 307.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.288 307.2
InAs (mp-20305) <1 1 1> <0 1 1> 0.294 334.3
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.299 250.7
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.315 254.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.323 215.1
Au (mp-81) <1 0 0> <0 0 1> 0.326 153.6
SrTiO3 (mp-4651) <1 0 0> <1 0 -1> 0.336 134.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 57 80 0 57 0
57 422 53 0 12 0
80 53 331 0 -26 0
0 0 0 139 0 33
57 12 -26 0 95 0
0 0 0 33 0 114
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.3 -1 0 -2.3 0
-0.3 2.5 -0.3 0 -0.2 0
-1 -0.3 3.4 0 1.6 0
0 0 0 7.7 0 -2.2
-2.3 -0.2 1.6 0 12.4 0
0 0 0 -2.2 0 9.4
Shear Modulus GV
130 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: P Co
Final Energy/Atom
-6.5060 eV
Corrected Energy
-78.0714 eV
-78.0714 eV = -78.0714 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 38316

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)