material

Li3P

ID:

mp-736

DOI:

10.17188/1282142


Tags: Trilithium phosphide Lithium 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
-0.698 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
1.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.700 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 202.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 202.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 62.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.007 202.0
Mg (mp-153) <1 0 1> <0 0 1> 0.011 264.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.011 310.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.014 62.2
SiC (mp-11714) <1 0 0> <1 0 1> 0.014 249.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.014 62.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.014 202.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.018 295.2
InP (mp-20351) <1 0 0> <0 0 1> 0.019 248.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 108.8
GaN (mp-804) <0 0 1> <0 0 1> 0.022 62.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.022 224.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.022 224.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.023 108.8
Cu (mp-30) <1 1 1> <0 0 1> 0.024 202.0
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.028 173.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.029 108.8
Mg (mp-153) <1 1 0> <0 0 1> 0.031 233.1
InP (mp-20351) <1 1 1> <0 0 1> 0.035 62.2
Mg (mp-153) <0 0 1> <0 0 1> 0.036 62.2
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.037 178.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.038 295.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.039 224.5
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.042 71.3
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.042 173.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.043 128.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.045 160.3
CdS (mp-672) <1 1 1> <0 0 1> 0.045 264.2
CsI (mp-614603) <1 1 0> <1 1 1> 0.045 173.0
CdS (mp-672) <1 1 0> <0 0 1> 0.050 248.6
CdS (mp-672) <0 0 1> <0 0 1> 0.053 15.5
C (mp-66) <1 1 1> <0 0 1> 0.054 202.0
GaN (mp-804) <1 0 1> <0 0 1> 0.054 264.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.056 277.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.061 186.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.063 202.0
AlN (mp-661) <1 0 1> <0 0 1> 0.063 233.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.065 285.1
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.065 320.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.066 202.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.071 202.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.073 93.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.073 192.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.075 108.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.079 310.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.079 248.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.080 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 22 3 0 0 -0
22 98 3 0 0 -0
3 3 106 0 0 -0
0 0 0 24 -0 0
0 0 0 -0 24 0
-0 -0 -0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
10.7 -2.4 -0.3 0 0 0
-2.4 10.7 -0.3 0 0 0
-0.3 -0.3 9.5 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 26.3
Shear Modulus GV
36 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.17

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.82 -0.00 0.00
-0.00 6.80 -0.00
-0.00 0.00 7.00
Dielectric Tensor εij (total)
11.55 -0.00 -0.00
-0.00 11.16 -0.00
-0.00 -0.00 11.53
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.87
Polycrystalline dielectric constant εpoly
(total)
11.41
Refractive Index n
2.62
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Li_sv P
Final Energy/Atom
-3.4810 eV
Corrected Energy
-27.8478 eV
-27.8478 eV = -27.8478 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26880
  • 240861

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)