material

Co2P

ID:

mp-22204

DOI:

10.17188/1197421


Tags: Cobalt phosphide (2/1) Cobalt phosphide (2/1) - alpha

Material Details

Final Magnetic Moment
1.033 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
-0.523 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
7.74 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.001 109.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.008 123.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.008 123.6
Mg (mp-153) <1 1 0> <0 0 1> 0.013 58.1
Te2W (mp-22693) <0 1 0> <0 1 0> 0.015 161.9
Ni (mp-23) <1 1 0> <0 1 0> 0.016 69.4
TePb (mp-19717) <1 0 0> <1 1 0> 0.019 43.1
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.020 277.6
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.026 236.3
ZnO (mp-2133) <1 1 0> <0 1 0> 0.028 300.7
Ag (mp-124) <1 0 0> <1 1 0> 0.030 86.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.030 43.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.031 96.8
C (mp-48) <1 1 1> <0 1 1> 0.033 271.5
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.034 251.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.037 344.9
Mg (mp-153) <0 0 1> <1 0 1> 0.038 123.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.040 58.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.041 77.5
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.051 123.6
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.055 123.6
GaN (mp-804) <1 1 0> <0 0 1> 0.061 58.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.061 135.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.062 181.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.064 155.0
ZnO (mp-2133) <1 0 0> <0 1 0> 0.064 69.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.068 291.0
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.071 82.4
Au (mp-81) <1 0 0> <1 1 0> 0.087 86.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.089 174.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.092 309.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.092 309.9
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.095 208.2
AlN (mp-661) <1 0 0> <0 0 1> 0.100 174.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.101 109.1
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.107 115.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.111 290.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.118 96.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.119 181.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.121 161.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.139 283.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.139 96.8
SiC (mp-11714) <1 1 1> <0 1 1> 0.140 271.5
GaN (mp-804) <1 0 1> <0 1 0> 0.143 115.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.150 290.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.165 174.3
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.166 120.7
AlN (mp-661) <1 0 1> <0 1 0> 0.170 161.9
InAs (mp-20305) <1 1 1> <1 0 1> 0.170 329.7
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.171 247.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
281 179 165 0 0 0
179 402 178 0 0 0
165 178 357 0 0 0
0 0 0 70 0 0
0 0 0 0 119 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.8 -1.7 0 0 0
-1.8 3.7 -1 0 0 0
-1.7 -1 4.1 0 0 0
0 0 0 14.2 0 0
0 0 0 0 8.4 0
0 0 0 0 0 19.7
Shear Modulus GV
83 GPa
Bulk Modulus KV
232 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: P Co
Final Energy/Atom
-7.0651 eV
Corrected Energy
-84.7812 eV
-84.7812 eV = -84.7812 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25726
  • 94379
  • 94380
  • 43685
  • 624598

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)