material

Li2CuP

ID:

mp-12029

DOI:

10.17188/1188529


Tags: Copper(I) dilithium 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
-0.567 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
3.32 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
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%)

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 182.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 56.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 266.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 126.4
BN (mp-984) <1 0 0> <1 0 0> 0.003 155.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 224.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.006 182.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.008 266.9
C (mp-66) <1 1 1> <0 0 1> 0.010 266.9
BN (mp-984) <0 0 1> <0 0 1> 0.014 168.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.016 266.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.016 182.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.017 168.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.017 102.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.017 168.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.020 266.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.021 266.9
CdS (mp-672) <0 0 1> <0 0 1> 0.023 182.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.024 266.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.026 136.4
PbS (mp-21276) <1 1 0> <1 0 1> 0.027 102.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.029 266.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.029 112.4
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.029 238.7
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.035 306.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.040 68.2
InP (mp-20351) <1 1 1> <0 0 1> 0.043 182.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.044 365.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.046 84.3
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.047 215.3
Mg (mp-153) <0 0 1> <0 0 1> 0.049 168.5
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.050 306.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.051 126.4
SiC (mp-7631) <1 1 1> <1 0 0> 0.051 248.6
GaSe (mp-1943) <1 0 1> <1 0 0> 0.057 279.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.061 224.7
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.062 215.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.063 248.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.064 224.7
Al (mp-134) <1 1 0> <1 0 1> 0.067 68.2
PbSe (mp-2201) <1 0 0> <1 0 1> 0.067 306.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.068 215.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.076 215.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.077 161.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.078 155.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.085 98.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.087 215.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.090 126.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.091 126.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.093 182.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 48 14 0 0 0
48 165 14 0 0 0
14 14 94 0 0 -0
0 0 0 32 -0 0
0 0 0 -0 32 0
0 0 -0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.6 -1.9 -0.7 0 0 0
-1.9 6.6 -0.7 0 0 0
-0.7 -0.7 10.8 0 0 0
0 0 0 31.2 0 0
0 0 0 0 31.2 0
0 0 0 0 0 17
Shear Modulus GV
48 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.20

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 Cu_pv
Final Energy/Atom
-3.8969 eV
Corrected Energy
-31.1756 eV
-31.1756 eV = -31.1756 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240250

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)