material

LiCu2P
ID:

mp-22716
DOI:

10.17188/1198919

Tags: Dicopper(I) lithium phosphide Lithium copper phosphide (1/2/1)

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
NM
Formation Energy / Atom
-0.280 eV

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

Energy Above Hull / Atom
0.041 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
5.22 g/cm3

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

Decomposes To
Li2CuP + Li(CuP)2 + Cu
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 56.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 182.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.001 126.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 224.5
SiC (mp-11714) <1 0 1> <1 1 1> 0.003 162.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.004 182.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.005 266.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.006 132.9
C (mp-66) <1 1 1> <0 0 1> 0.007 266.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 266.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.013 266.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 168.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 168.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.014 120.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.014 99.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.015 112.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.018 266.6
Ni (mp-23) <1 0 0> <0 0 1> 0.018 98.2
BN (mp-984) <0 0 1> <0 0 1> 0.021 168.4
CdS (mp-672) <1 0 1> <1 1 1> 0.021 162.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.025 182.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.025 266.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.027 84.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.029 266.6
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.035 216.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.036 90.4
Ge (mp-32) <1 1 0> <1 0 0> 0.038 331.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.041 331.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.044 260.8
Mg (mp-153) <0 0 1> <0 0 1> 0.045 168.4
BN (mp-984) <1 0 0> <0 0 1> 0.047 252.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.048 126.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.052 132.9
GaTe (mp-542812) <0 0 1> <1 0 1> 0.054 299.0
AlN (mp-661) <1 0 0> <0 0 1> 0.057 140.3
InP (mp-20351) <1 1 1> <0 0 1> 0.058 182.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.059 104.3
GaN (mp-804) <0 0 1> <0 0 1> 0.060 168.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.066 331.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.068 224.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.076 224.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.085 182.4
Ni (mp-23) <1 1 0> <0 0 1> 0.086 70.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.087 126.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.088 126.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.092 322.7
AlN (mp-661) <1 1 0> <1 0 0> 0.092 240.9
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.098 270.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.099 90.4
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.102 132.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
158 90 28 15 0 0
90 158 28 -15 0 0
28 28 133 0 0 0
15 -15 0 26 0 0
0 0 0 0 26 15
0 0 0 0 15 34
Compliance Tensor Sij (10-12Pa-1)
11.8 -7.5 -0.9 -10.8 0 0
-7.5 11.8 -0.9 10.8 0 0
-0.9 -0.9 7.9 0 0 0
-10.8 10.8 0 50.7 0 0
0 0 0 0 50.7 -21.6
0 0 0 0 -21.6 38.5
Shear Modulus GV
37 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
2.32
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CuP (mp-675589) 0.5319 0.020 3
Li2ZnSi (mp-571566) 0.4757 0.000 3
Li2ZnGe (mp-569115) 0.4449 0.000 3
Mg2SiPt (mp-14793) 0.5689 0.000 3
Li2ZnSi (mp-1087492) 0.4639 0.103 3
Cu3P (mp-7540) 0.5636 0.060 2
Al3Ir (mp-2294) 0.6324 0.000 2
Mg3Au (mp-1078964) 0.6385 0.021 2
LiAl (mp-1079240) 0.5588 0.087 2
NaTl (mp-1079298) 0.5487 0.062 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv P
Final Energy/Atom
-4.1601 eV
Corrected Energy
-33.2808 eV
Uncorrected energy = -33.2808 eV Corrected energy = -33.2808 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 659706
  • 628282
Submitted by
User remarks:
  • Dicopper(I) lithium phosphide

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)