material

CoP

ID:

mp-22270

DOI:

10.17188/1197496


Tags: Cobalt phosphide (1/1) Cobalt phosphide Cobalt(III) 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
Unknown
Formation Energy / Atom
-0.582 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
6.48 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 1 1> 0.006 196.7
GaN (mp-804) <1 1 0> <0 1 0> 0.018 145.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.026 199.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.029 134.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.034 32.7
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.034 145.3
TePb (mp-19717) <1 1 0> <0 1 0> 0.043 181.6
Mg (mp-153) <1 1 0> <0 1 0> 0.050 145.3
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.065 187.0
Cu (mp-30) <1 0 0> <0 0 1> 0.073 182.4
Ni (mp-23) <1 1 1> <0 1 1> 0.075 172.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.075 187.0
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.079 54.5
InAs (mp-20305) <1 1 1> <0 1 1> 0.079 196.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.088 234.7
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.097 196.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.100 225.4
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.101 234.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.103 345.0
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.110 261.5
KCl (mp-23193) <1 0 0> <1 0 1> 0.111 163.5
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.114 196.7
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.119 127.1
BN (mp-984) <1 1 1> <0 1 0> 0.121 272.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.122 90.8
GaSe (mp-1943) <1 0 0> <0 1 1> 0.123 270.5
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.134 127.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.142 90.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.160 182.4
ZnO (mp-2133) <1 0 0> <0 1 1> 0.160 123.0
TiO2 (mp-390) <1 0 0> <0 1 1> 0.164 73.8
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.167 234.7
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.172 65.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.174 140.9
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.177 172.1
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.185 187.0
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.185 54.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.188 140.9
SiC (mp-7631) <0 0 1> <0 1 0> 0.191 109.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.197 182.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.200 109.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.200 127.1
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.201 54.5
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.203 90.8
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.206 236.1
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.218 149.2
Ga2O3 (mp-886) <1 1 -1> <0 1 1> 0.224 245.9
InP (mp-20351) <1 1 0> <1 1 0> 0.226 100.6
BN (mp-984) <0 0 1> <0 1 1> 0.230 172.1
Si (mp-149) <1 0 0> <0 1 0> 0.233 90.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 113 134 0 0 0
113 320 136 0 0 0
134 136 305 0 0 0
0 0 0 116 0 0
0 0 0 0 115 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.7 -1.2 0 0 0
-0.7 4 -1.5 0 0 0
-1.2 -1.5 4.5 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.7 0
0 0 0 0 0 7.5
Shear Modulus GV
112 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: P Co
Final Energy/Atom
-6.8401 eV
Corrected Energy
-54.7206 eV
-54.7206 eV = -54.7206 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624584
  • 43249
  • 624588
  • 43401

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)