Li3Cr4(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766398 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li3Cr4(PO4)6

MP-ID

mp-766398

Elements

Sites

Density

3.0870

g/cm³

Volume

429.59

Å³

Cell a

8.5655

Cell b

8.5655

Cell c

6.3197

α Angle

75.00

β Angle

75.00

γ Angle

92.44

Space Group

Point Group

Crystal System

Monoclinic

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
14.32	6.1841	20.4	(1,-1,0)
15.93	5.5631	34.4	(1,0,1)
16.13	5.4961	100.0	(1,1,0)
20.88	4.2538	4.0	(1,-1,1)
22.69	3.9182	3.5	(2,0,1)
24.42	3.6445	14.5	(2,1,1)
25.35	3.5132	8.1	(2,1,0)
25.92	3.4379	23.0	(2,-1,1)
28.66	3.1144	1.8	(1,1,2)
28.88	3.0920	8.2	(2,-2,0)
29.36	3.0423	40.8	(1,0,2)
29.85	2.9934	1.9	(2,0,-1)
30.51	2.9303	6.5	(0,0,2)
31.99	2.7975	11.7	(2,1,2)
32.58	2.7481	15.2	(2,2,0)
32.70	2.7388	3.0	(3,0,0)
32.75	2.7348	26.2	(2,-2,1)
33.25	2.6948	25.4	(3,-1,0)
33.97	2.6391	5.3	(3,-1,1)
34.14	2.6263	10.4	(2,1,-1)
35.28	2.5441	5.2	(1,0,-2)
35.45	2.5323	3.9	(2,2,2)
35.76	2.5113	8.2	(3,1,0)
35.96	2.4974	6.2	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.46267

eV/atom

Energy/atom

-7.74870

eV/atom

Energy above Hull

0.0909

eV/atom

Uncorrected Energy

-7.0870

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

0.7378

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.649

Element Family

Metalloid-Nonmetal

Solute Fraction

0.351

Interstitial Fraction

0.162

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4801

J/mol·K

Ω Parameter

0.5092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.381%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8562

smaller = more stable mixing

VEC

4.135

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.986

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7358

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzffl aaadzkyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766398

Reference Citation

The crystal structure and related material properties of Li3Cr4(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766398, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3Cr4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56549380
_cell_length_b   8.56549380
_cell_length_c   6.31967410
_cell_angle_alpha   74.99547635
_cell_angle_beta   74.99547635
_cell_angle_gamma   92.43534338
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr4(PO4)6
_chemical_formula_sum   'Li3 Cr4 P6 O24'
_cell_volume   429.59146865
_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  0.49843100  0.50102100  0.24963300  1.0
  Li  Li1  1  0.49897900  0.50156900  0.75036700  1.0
  Li  Li2  1  0.01824200  0.98175800  0.50000000  1.0
  Cr  Cr3  1  0.94126900  0.61700300  0.89413900  1.0
  Cr  Cr4  1  0.61960500  0.94102900  0.38980400  1.0
  Cr  Cr5  1  0.38299700  0.05873100  0.10586100  1.0
  Cr  Cr6  1  0.05897100  0.38039500  0.61019600  1.0
  P  P7  1  0.84275500  0.65074800  0.39890800  1.0
  P  P8  1  0.72757100  0.27242900  0.00000000  1.0
  P  P9  1  0.65158300  0.84262300  0.89257500  1.0
  P  P10  1  0.34925200  0.15724500  0.60109200  1.0
  P  P11  1  0.27266500  0.72733500  0.50000000  1.0
  P  P12  1  0.15737700  0.34841700  0.10742500  1.0
  O  O13  1  0.93322400  0.58224000  0.58853200  1.0
  O  O14  1  0.96752900  0.64309300  0.17348200  1.0
  O  O15  1  0.82678900  0.83298500  0.38491300  1.0
  O  O16  1  0.85022100  0.24948900  0.78598400  1.0
  O  O17  1  0.75051100  0.14977900  0.21401600  1.0
  O  O18  1  0.83504400  0.82247300  0.86129100  1.0
  O  O19  1  0.68141800  0.55245600  0.44882800  1.0
  O  O20  1  0.64329600  0.97114900  0.67148800  1.0
  O  O21  1  0.74898700  0.44708100  0.02813100  1.0
  O  O22  1  0.58656800  0.93203300  0.08505900  1.0
  O  O23  1  0.44754400  0.31858200  0.55117200  1.0
  O  O24  1  0.55291900  0.25101300  0.97186900  1.0
  O  O25  1  0.44606200  0.74879200  0.52912000  1.0
  O  O26  1  0.54994900  0.68141200  0.94967200  1.0
  O  O27  1  0.41776000  0.06677600  0.41146800  1.0
  O  O28  1  0.25120800  0.55393800  0.47088000  1.0
  O  O29  1  0.35690700  0.03247100  0.82651800  1.0
  O  O30  1  0.31858800  0.45005100  0.05032800  1.0
  O  O31  1  0.16701500  0.17321100  0.61508700  1.0
  O  O32  1  0.24606400  0.85504600  0.29098500  1.0
  O  O33  1  0.14495400  0.75393600  0.70901500  1.0
  O  O34  1  0.17752700  0.16495600  0.13870900  1.0
  O  O35  1  0.02885100  0.35670400  0.32851200  1.0
  O  O36  1  0.06796700  0.41343200  0.91494100  1.0

Get direct link