material

CoP3

ID:

mp-1944

DOI:

10.17188/1194452


Tags: Cobalt phosphide (1/3)

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
-0.497 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
4.38 g/cm3

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

Decomposes To
Stable
Band Gap
0.280 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 252.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 298.1
Ge (mp-32) <1 0 0> <1 0 0> 0.007 298.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.007 84.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.007 59.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.007 238.5
Si (mp-149) <1 1 0> <1 1 0> 0.009 84.3
Al (mp-134) <1 1 0> <1 1 0> 0.009 252.9
Si (mp-149) <1 0 0> <1 0 0> 0.010 59.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.016 298.1
BN (mp-984) <1 1 0> <1 1 0> 0.026 168.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.031 178.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.033 252.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.037 168.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.041 298.1
Au (mp-81) <1 0 0> <1 0 0> 0.050 298.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.083 252.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.128 238.5
Cu (mp-30) <1 1 0> <1 1 0> 0.137 168.6
Ag (mp-124) <1 0 0> <1 0 0> 0.138 298.1
Cu (mp-30) <1 0 0> <1 0 0> 0.139 119.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.155 252.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.175 84.3
Al (mp-134) <1 0 0> <1 0 0> 0.189 298.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.212 252.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.213 252.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.225 252.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.229 298.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.246 252.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.248 84.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.252 59.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.257 103.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.290 298.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.302 298.1
BN (mp-984) <1 1 1> <1 0 0> 0.347 238.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.362 84.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.367 238.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.369 59.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.403 103.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.407 298.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.436 252.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.443 298.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.498 168.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.529 178.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.557 298.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.595 59.6
C (mp-48) <1 0 0> <1 1 0> 0.597 252.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.603 168.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.606 298.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.613 252.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
312 67 67 0 0 0
67 312 67 0 0 0
67 67 312 0 0 0
0 0 0 110 0 0
0 0 0 0 110 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.6 -0.6 0 0 0
-0.6 3.5 -0.6 0 0 0
-0.6 -0.6 3.5 0 0 0
0 0 0 9.1 0 0
0 0 0 0 9.1 0
0 0 0 0 0 9.1
Shear Modulus GV
115 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: P Co
Final Energy/Atom
-6.3283 eV
Corrected Energy
-101.2520 eV
-101.2520 eV = -101.2520 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92393
  • 624594
  • 604454
  • 23711

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)