Li3Cu(PO4)2

高熵材料 HEA

MP-ID: mp-935925 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Cu(PO4)2

MP-ID

mp-935925

Elements

Sites

Density

2.6628

g/cm³

Volume

342.13

Å³

Cell a

5.0613

Cell b

6.8797

Cell c

9.8262

α Angle

89.60

β Angle

89.46

γ Angle

89.84

Space Group

Point Group

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
9.00	9.8256	56.1	(0,0,1)
15.67	5.6540	11.4	(0,1,1)
15.78	5.6171	34.5	(0,1,-1)
17.52	5.0611	28.9	(1,0,0)
19.66	4.5166	8.9	(1,0,1)
19.81	4.4822	11.4	(1,0,-1)
21.77	4.0822	27.2	(1,1,0)
21.83	4.0713	62.0	(1,-1,0)
23.50	3.7855	4.3	(1,1,1)
23.63	3.7658	15.4	(1,-1,1)
23.68	3.7566	4.2	(1,-1,-1)
23.70	3.7542	10.2	(1,1,-1)
25.14	3.5418	25.7	(1,0,2)
25.39	3.5087	39.1	(1,0,-2)
25.90	3.4398	100.0	(0,2,0)
27.23	3.2752	6.8	(0,0,3)
27.41	3.2536	8.9	(0,2,1)
28.26	3.1580	26.1	(1,1,2)
28.42	3.1401	1.5	(1,-1,2)
28.52	3.1295	2.0	(1,-1,-2)
28.59	3.1218	21.9	(1,1,-2)
30.14	2.9652	3.8	(0,1,3)
31.40	2.8486	5.1	(1,2,0)
31.49	2.8412	3.5	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.23084

eV/atom

Energy/atom

-5.53374

eV/atom

Energy above Hull

1.1694

eV/atom

Uncorrected Energy

-5.1412

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.9414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4648

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.1848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.163%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0119

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbgnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-935925

Reference Citation

The crystal structure and related material properties of Li3Cu(PO4)2 were obtained from the Materials Project database (MP-ID: mp-935925, 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

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Raw CIF Data

# generated using pymatgen
data_Li3Cu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06133700
_cell_length_b   6.87973206
_cell_length_c   9.82622262
_cell_angle_alpha   89.59950562
_cell_angle_beta   89.46000347
_cell_angle_gamma   89.83636732
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu(PO4)2
_chemical_formula_sum   'Li6 Cu2 P4 O16'
_cell_volume   342.13049811
_cell_formula_units_Z   2
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  0.24811000  0.32475600  0.00368100  1.0
  Li  Li1  1  0.25096800  0.31376800  0.49994500  1.0
  Li  Li2  1  0.26158300  0.68449500  0.24949100  1.0
  Li  Li3  1  0.24489900  0.67845200  0.75075000  1.0
  Li  Li4  1  0.74098200  0.68966000  0.74125300  1.0
  Li  Li5  1  0.75494600  0.30906500  0.50628900  1.0
  Cu  Cu6  1  0.75479400  0.29980000  0.99667400  1.0
  Cu  Cu7  1  0.76019100  0.70151900  0.27422000  1.0
  P  P8  1  0.00314500  0.81800900  0.49857400  1.0
  P  P9  1  0.00298500  0.80512400  0.99859000  1.0
  P  P10  1  0.48718500  0.17986200  0.74899600  1.0
  P  P11  1  0.50190500  0.19293900  0.24451700  1.0
  O  O12  1  0.00247500  0.11551800  0.52488400  1.0
  O  O13  1  0.00914000  0.78499100  0.33562100  1.0
  O  O14  1  0.18292300  0.67700500  0.55389200  1.0
  O  O15  1  0.19103800  0.69671800  0.05816200  1.0
  O  O16  1  0.31358800  0.30987100  0.29954100  1.0
  O  O17  1  0.30762100  0.31302700  0.81138800  1.0
  O  O18  1  0.50749300  0.23521700  0.08578400  1.0
  O  O19  1  0.49513600  0.88177400  0.77715200  1.0
  O  O20  1  0.50438200  0.24125800  0.59574300  1.0
  O  O21  1  0.51256100  0.88997000  0.27798700  1.0
  O  O22  1  0.67376200  0.31703700  0.81405700  1.0
  O  O23  1  0.68586500  0.32666000  0.30470600  1.0
  O  O24  1  0.81123200  0.68388100  0.54334300  1.0
  O  O25  1  0.82111400  0.66717500  0.07389500  1.0
  O  O26  1  0.98922800  0.11050000  0.02995000  1.0
  O  O27  1  0.98137800  0.75094400  0.84715900  1.0

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