Li5(Cu2P3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865734 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Li5(Cu2P3)2

MP-ID

mp-865734

Elements

Sites

Density

3.7630

g/cm³

Volume

209.49

Å³

Cell a

3.8365

Cell b

7.8856

Cell c

7.8856

α Angle

106.17

β Angle

104.08

γ Angle

104.08

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.40	7.1390	3.0	(0,1,0)
14.05	6.3048	100.0	(0,1,-1)
20.51	4.3304	60.9	(0,1,1)
23.53	3.7814	5.6	(0,2,-1)
24.25	3.6704	21.9	(1,0,-1)
24.95	3.5695	62.1	(0,2,0)
25.39	3.5078	53.1	(1,0,0)
28.31	3.1524	32.2	(0,2,-2)
31.57	2.8336	28.3	(1,1,-2)
31.80	2.8141	2.6	(0,2,1)
31.96	2.7999	8.6	(1,1,0)
35.21	2.5486	3.5	(0,3,-1)
37.95	2.3711	53.7	(1,2,-1)
37.95	2.3711	53.7	(1,0,-3)
38.39	2.3447	11.1	(1,2,-2)
38.39	2.3447	11.1	(1,1,-3)
39.05	2.3068	4.4	(1,1,1)
39.05	2.3068	4.4	(1,-2,-2)
41.69	2.1663	7.3	(1,2,0)
41.69	2.1663	7.3	(1,-1,-3)
41.72	2.1652	10.4	(0,2,2)
42.92	2.1074	7.0	(1,2,-3)
43.04	2.1016	22.8	(0,3,-3)
44.23	2.0478	3.2	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.52135

eV/atom

Energy/atom

-7.81022

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.8102

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

2.0554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0223

J/mol·K

Ω Parameter

0.0913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5286

smaller = more stable mixing

VEC

5.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.276

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9878

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.458

Family

P-rich Multi-Component

Matrix Element

P · 0.400

Related Tasks

Related computation task IDs (2)

aaachyhi aaaeltbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865734

Reference Citation

The crystal structure and related material properties of Li5(Cu2P3)2 were obtained from the Materials Project database (MP-ID: mp-865734, 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_Li5(Cu2P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83650775
_cell_length_b   7.88558823
_cell_length_c   7.88558823
_cell_angle_alpha   106.17184458
_cell_angle_beta   104.07906721
_cell_angle_gamma   104.07906721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(Cu2P3)2
_chemical_formula_sum   'Li5 Cu4 P6'
_cell_volume   209.48991329
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000100  0.72148316  0.27851684  1.0
  Li  Li2  1  0.82534744  0.32534844  0.32534844  1.0
  Li  Li3  1  0.17465256  0.67465156  0.67465156  1.0
  Li  Li4  1  0.00000100  0.27851684  0.72148316  1.0
  Cu  Cu5  1  0.26759283  0.44117451  0.09401215  1.0
  Cu  Cu6  1  0.26759283  0.09401215  0.44117451  1.0
  Cu  Cu7  1  0.73240717  0.90598785  0.55882549  1.0
  Cu  Cu8  1  0.73240717  0.55882549  0.90598785  1.0
  P  P9  1  0.37585916  0.72636462  0.02535369  1.0
  P  P10  1  0.62414084  0.97464731  0.27363638  1.0
  P  P11  1  0.50000000  0.58531267  0.41468933  1.0
  P  P12  1  0.50000000  0.41468933  0.58531267  1.0
  P  P13  1  0.37585916  0.02535369  0.72636462  1.0
  P  P14  1  0.62414084  0.27363638  0.97464731  1.0

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