material

Li(Co3P2)2

ID:

mp-8864

DOI:

10.17188/1312775


Tags: Lithium cobalt phosphide (1/6/4)

Material Details

Final Magnetic Moment
0.450 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
-0.646 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
6.51 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
P6m2 [187]
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 0 1> 0.010 343.9
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.011 343.9
C (mp-48) <0 0 1> <0 0 1> 0.012 37.0
BN (mp-984) <0 0 1> <0 0 1> 0.012 148.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.018 151.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.019 151.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.022 172.0
Ni (mp-23) <1 1 1> <0 0 1> 0.038 148.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.055 283.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.056 259.3
AlN (mp-661) <0 0 1> <0 0 1> 0.057 111.1
AlN (mp-661) <1 0 0> <1 0 0> 0.061 283.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.061 52.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.063 259.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.081 370.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.082 185.2
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.082 215.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.093 343.9
GaP (mp-2490) <1 1 1> <1 0 0> 0.096 261.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.099 333.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.107 37.0
AlN (mp-661) <1 0 1> <1 1 1> 0.108 52.9
BN (mp-984) <1 1 1> <1 0 0> 0.112 240.0
Cu (mp-30) <1 0 0> <1 0 1> 0.113 172.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.116 261.8
Ni (mp-23) <1 0 0> <1 0 0> 0.124 196.3
GaSb (mp-1156) <1 0 0> <1 0 1> 0.130 343.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.132 111.1
C (mp-48) <1 1 0> <1 1 0> 0.135 302.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.141 215.0
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.143 317.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.158 259.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.173 43.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.181 261.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.183 43.6
PbSe (mp-2201) <1 0 0> <1 0 1> 0.185 343.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.189 109.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.193 43.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.196 113.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.209 283.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.215 240.0
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.217 152.7
C (mp-48) <1 0 0> <1 0 0> 0.218 174.5
LaF3 (mp-905) <1 0 0> <1 0 1> 0.219 215.0
C (mp-66) <1 1 0> <1 1 0> 0.219 302.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.221 87.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.222 185.2
Al (mp-134) <1 1 1> <0 0 1> 0.229 111.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.248 283.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.254 340.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 112 152 -0 -0 0
112 350 152 0 0 0
152 152 268 0 0 0
-0 -0 0 98 0 0
-0 -0 0 0 98 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.4 -1.9 0 0 0
-0.4 3.8 -1.9 0 0 0
-1.9 -1.9 5.9 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 8.4
Shear Modulus GV
100 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv P Co
Final Energy/Atom
-6.6637 eV
Corrected Energy
-73.3005 eV
-73.3005 eV = -73.3005 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69692

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)