material

Co2P

ID:

mp-13446

DOI:

10.17188/1189589


Tags: Cobalt phosphide (2/1) - beta, HT

Material Details

Final Magnetic Moment
3.183 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
-0.499 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.025 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
7.66 g/cm3

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

Decomposes To
Co2P
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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
C (mp-48) <1 0 1> <0 0 1> -0.436 198.8
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.187 142.0
BN (mp-984) <1 0 1> <0 0 1> -0.182 198.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.8
Ni (mp-23) <1 1 1> <0 0 1> 0.001 85.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 198.8
CdS (mp-672) <0 0 1> <0 0 1> 0.004 198.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.011 236.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.015 156.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.016 97.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.018 220.7
Mg (mp-153) <0 0 1> <0 0 1> 0.020 113.6
Al (mp-134) <1 1 1> <0 0 1> 0.023 28.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.023 198.8
Al (mp-134) <1 0 0> <1 0 0> 0.025 97.6
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.026 236.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.026 97.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.033 292.7
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.036 236.6
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.043 176.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.055 136.6
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.071 253.7
SiC (mp-11714) <1 1 1> <1 0 1> 0.073 275.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.073 198.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.073 78.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.073 113.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.074 28.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.074 113.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.078 198.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.082 156.1
TiO2 (mp-390) <1 1 0> <1 1 1> 0.087 264.9
C (mp-48) <0 0 1> <0 0 1> 0.089 85.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.091 56.8
GaN (mp-804) <1 0 1> <1 0 1> 0.095 172.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.095 28.4
BN (mp-984) <0 0 1> <0 0 1> 0.103 113.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.109 156.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.110 198.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.112 275.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.121 136.6
AlN (mp-661) <1 0 0> <1 1 0> 0.129 202.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.134 331.8
Mg (mp-153) <1 1 1> <1 1 0> 0.138 304.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.146 331.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.149 270.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.151 175.6
InP (mp-20351) <1 1 0> <1 1 0> 0.153 101.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.155 195.1
C (mp-66) <1 0 0> <1 1 0> 0.162 101.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.166 198.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 283 157 0 0 0
283 259 157 0 0 0
157 157 319 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 -12
Compliance Tensor Sij (10-12Pa-1)
-19.4 22 -1.3 0 0 0
22 -19.4 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 -82.9
Shear Modulus GV
56 GPa
Bulk Modulus KV
226 GPa
Shear Modulus GR
-37 GPa
Bulk Modulus KR
224 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
-12.58
Poisson's Ratio
0.48

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: P Co
Final Energy/Atom
-7.0405 eV
Corrected Energy
-63.3641 eV
-63.3641 eV = -63.3641 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107550

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)