Li5Cu6(P2O7)4

High-Entropy Materials HEA

MP-ID: mp-772084 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Cu6(P2O7)4

MP-ID

mp-772084

Elements

Sites

Density

3.5554

g/cm³

Volume

519.24

Å³

Cell a

6.2649

Cell b

8.3740

Cell c

10.2365

α Angle

104.43

β Angle

90.98

γ Angle

92.78

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.92	9.9090	12.4	(0,0,1)
10.93	8.0978	3.1	(0,1,0)
12.26	7.2179	19.9	(0,1,-1)
14.16	6.2547	30.1	(1,0,0)
16.53	5.3626	30.2	(1,0,-1)
16.99	5.2187	5.3	(1,0,1)
17.44	5.0858	12.6	(1,-1,0)
17.90	4.9545	9.5	(0,0,2)
18.51	4.7942	17.9	(0,1,-2)
18.52	4.7903	22.2	(1,-1,1)
19.02	4.6659	52.5	(1,1,-1)
20.66	4.2988	5.6	(1,-1,-1)
21.53	4.1273	1.9	(0,2,-1)
21.84	4.0704	9.1	(1,1,1)
22.56	3.9420	28.7	(1,0,-2)
23.24	3.8280	13.6	(1,0,2)
23.28	3.8217	5.9	(0,1,2)
23.34	3.8107	10.7	(1,-1,2)
23.41	3.7994	3.9	(1,1,-2)
24.67	3.6090	7.1	(0,2,-2)
25.55	3.4866	6.3	(1,-2,0)
25.77	3.4573	5.0	(0,2,1)
26.38	3.3788	47.3	(1,2,-1)
26.47	3.3674	9.2	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.25203

eV/atom

Energy/atom

-6.84791

eV/atom

Energy above Hull

0.0246

eV/atom

Uncorrected Energy

-6.4386

eV/atom

Volume/atom

11.05

Å³

c/a Ratio

1.6339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.596

Element Family

Metalloid-Nonmetal

Solute Fraction

0.404

Interstitial Fraction

0.170

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1111

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2377

J/mol·K

Ω Parameter

0.3152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8730

smaller = more stable mixing

VEC

4.745

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.035

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegblv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772084

Reference Citation

The crystal structure and related material properties of Li5Cu6(P2O7)4 were obtained from the Materials Project database (MP-ID: mp-772084, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li5Cu6(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26491700
_cell_length_b   8.37397089
_cell_length_c   10.23645903
_cell_angle_alpha   104.42959281
_cell_angle_beta   90.97826361
_cell_angle_gamma   92.77743154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cu6(P2O7)4
_chemical_formula_sum   'Li5 Cu6 P8 O28'
_cell_volume   519.23990341
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.01427100  0.15969900  0.61004000  1.0
  Li  Li1  1  0.09974300  0.61155800  0.12638600  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.90025700  0.38844200  0.87361400  1.0
  Li  Li4  1  0.98572900  0.84030100  0.38996000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.30776400  0.88792300  0.64847400  1.0
  Cu  Cu7  1  0.35354800  0.88338800  0.05627700  1.0
  Cu  Cu8  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu9  1  0.64645200  0.11661200  0.94372300  1.0
  Cu  Cu10  1  0.69223600  0.11207700  0.35152600  1.0
  P  P11  1  0.15507400  0.20937000  0.02151200  1.0
  P  P12  1  0.18688500  0.18539000  0.31368200  1.0
  P  P13  1  0.26641700  0.53119400  0.73759800  1.0
  P  P14  1  0.46912900  0.76218100  0.31844300  1.0
  P  P15  1  0.53087100  0.23781900  0.68155700  1.0
  P  P16  1  0.73358300  0.46880600  0.26240200  1.0
  P  P17  1  0.81311500  0.81461000  0.68631800  1.0
  P  P18  1  0.84492600  0.79063000  0.97848800  1.0
  O  O19  1  0.04432200  0.83673200  0.07001300  1.0
  O  O20  1  0.01456900  0.08349600  0.36778900  1.0
  O  O21  1  0.06671800  0.41873700  0.72616800  1.0
  O  O22  1  0.08383100  0.20419700  0.17078700  1.0
  O  O23  1  0.22418200  0.38924900  0.02469200  1.0
  O  O24  1  0.22426000  0.35907400  0.40842700  1.0
  O  O25  1  0.24998400  0.64497900  0.63799100  1.0
  O  O26  1  0.29297100  0.80655300  0.41723700  1.0
  O  O27  1  0.34532100  0.62192100  0.87984100  1.0
  O  O28  1  0.32569400  0.12642400  0.65314900  1.0
  O  O29  1  0.33169900  0.08428500  0.97840200  1.0
  O  O30  1  0.39001700  0.72189700  0.16874500  1.0
  O  O31  1  0.39450100  0.09821500  0.27789100  1.0
  O  O32  1  0.45923600  0.41795900  0.66648800  1.0
  O  O33  1  0.54076400  0.58204100  0.33351200  1.0
  O  O34  1  0.60549900  0.90178500  0.72210900  1.0
  O  O35  1  0.60998300  0.27810300  0.83125500  1.0
  O  O36  1  0.66830100  0.91571500  0.02159800  1.0
  O  O37  1  0.67430600  0.87357600  0.34685100  1.0
  O  O38  1  0.65467900  0.37807900  0.12015900  1.0
  O  O39  1  0.70702900  0.19344700  0.58276300  1.0
  O  O40  1  0.75001600  0.35502100  0.36200900  1.0
  O  O41  1  0.77574000  0.64092600  0.59157300  1.0
  O  O42  1  0.77581800  0.61075100  0.97530800  1.0
  O  O43  1  0.91616900  0.79580300  0.82921300  1.0
  O  O44  1  0.93328200  0.58126300  0.27383200  1.0
  O  O45  1  0.98543100  0.91650400  0.63221100  1.0
  O  O46  1  0.95567800  0.16326800  0.92998700  1.0

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