material

Li(CuP)2

ID:

mp-7298

DOI:

10.17188/1287646


Tags: High pressure experimental phase Lithium copper phosphide (1/2/2)

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
Non-magnetic
Formation Energy / Atom
-0.322 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
4.53 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.002 159.9
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.002 286.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.010 30.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.011 256.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.013 271.6
Mg (mp-153) <0 0 1> <1 1 0> 0.015 52.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.015 199.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.016 185.1
WS2 (mp-224) <1 1 1> <1 1 0> 0.016 157.1
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.017 271.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.021 196.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.022 135.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.025 157.1
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.027 150.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.028 272.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.030 30.2
LaF3 (mp-905) <1 0 1> <1 0 1> 0.032 279.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.032 331.9
Si (mp-149) <1 0 0> <0 0 1> 0.033 30.2
WS2 (mp-224) <1 1 0> <1 1 0> 0.034 157.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.035 316.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.036 30.2
BN (mp-984) <0 0 1> <1 1 0> 0.037 104.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.037 241.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 120.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.042 157.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.042 286.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.047 296.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.051 52.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.052 196.1
Mg (mp-153) <1 1 0> <1 1 0> 0.055 261.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.059 271.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.059 241.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.072 75.4
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.074 279.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.081 314.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.081 75.4
Al (mp-134) <1 1 0> <0 0 1> 0.082 256.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.084 316.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.085 60.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.085 75.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.085 120.7
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.093 286.6
Ag (mp-124) <1 1 1> <1 0 1> 0.094 119.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.095 256.5
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.099 209.5
Au (mp-81) <1 1 1> <1 0 1> 0.101 119.9
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.103 279.9
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.104 199.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.105 135.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 35 66 -0 0 0
35 152 66 0 0 0
66 66 197 -0 0 0
-0 0 -0 38 0 0
0 0 0 0 38 -0
0 0 0 0 -0 14
Compliance Tensor Sij (10-12Pa-1)
7.8 -0.8 -2.3 0 0 0
-0.8 7.8 -2.3 0 0 0
-2.3 -2.3 6.6 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 72.2
Shear Modulus GV
40 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
1.56
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2LiInAs2 (mp-505431) 0.7361 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.5693 0.000 4
CaGa4 (mp-1976) 0.0287 0.000 2
YbGa4 (mp-1088) 0.0270 0.007 2
SrGa4 (mp-1827) 0.1462 0.000 2
SrIn4 (mp-22466) 0.0832 0.017 2
BaIn4 (mp-22687) 0.1184 0.000 2
Ca(ZnGe)2 (mp-13911) 0.0642 0.010 3
Ce(SnIr)2 (mp-21358) 0.0656 0.081 3
Ba(MgPb)2 (mp-20452) 0.0301 0.000 3
Eu(PRh)2 (mp-8582) 0.0368 0.000 3
Tm(CuGe)2 (mp-567840) 0.0569 0.145 3
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 P Cu_pv
Final Energy/Atom
-4.5057 eV
Corrected Energy
-22.5286 eV
-22.5286 eV = -22.5286 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181810
  • 247090
  • 2734
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium copper phosphide (1/2/2)

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)