Li3Cr4(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766400 · Space group: I2_12_12_1 (#24)

Materials Project API

Basic Information

Formula

Li3Cr4(PO4)6

MP-ID

mp-766400

Elements

Sites

Density

3.3017

g/cm³

Volume

803.33

Å³

Cell a

10.1433

Cell b

10.1433

Cell c

10.1433

α Angle

109.88

β Angle

109.41

γ Angle

109.12

Space Group

I2_12_12_1

Point Group

222

Crystal System

Orthorhombic

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
18.52	4.7919	100.0	(1,1,0)
18.55	4.7832	83.3	(1,0,1)
18.60	4.7693	68.9	(0,1,1)
21.40	4.1514	71.5	(2,0,0)
21.47	4.1393	80.1	(0,2,0)
21.51	4.1319	89.6	(0,0,2)
28.44	3.1385	19.2	(2,1,0)
28.48	3.1346	17.7	(1,2,0)
28.48	3.1345	21.8	(2,0,1)
28.53	3.1281	18.4	(1,0,2)
28.57	3.1240	22.8	(0,2,1)
28.60	3.1216	20.8	(0,1,2)
30.39	2.9408	64.0	(2,2,-2)
30.51	2.9302	61.6	(2,-2,2)
30.69	2.9132	58.7	(2,-2,-2)
34.11	2.6284	17.1	(3,1,-1)
34.15	2.6254	16.0	(1,3,-1)
34.19	2.6228	17.1	(3,-1,1)
34.25	2.6178	14.8	(1,-1,3)
34.35	2.6106	15.6	(1,-3,-1)
34.38	2.6087	14.6	(1,-1,-3)
35.92	2.4999	44.5	(2,1,1)
35.97	2.4966	45.8	(1,2,1)
36.00	2.4946	46.9	(1,1,2)

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Energy Properties

Formation Energy/atom

-2.47160

eV/atom

Energy/atom

-7.75763

eV/atom

Energy above Hull

0.0820

eV/atom

Uncorrected Energy

-7.0959

eV/atom

Volume/atom

10.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022410

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)

aaabzfga aaaedvip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766400

Reference Citation

The crystal structure and related material properties of Li3Cr4(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766400, 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_Li3Cr4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14327765
_cell_length_b   10.14327765
_cell_length_c   10.14327765
_cell_angle_alpha   109.88241392
_cell_angle_beta   109.41294665
_cell_angle_gamma   109.11921707
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr4(PO4)6
_chemical_formula_sum   'Li6 Cr8 P12 O48'
_cell_volume   803.32896772
_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  0.25000000  0.12739900  0.87739900  1.0
  Li  Li1  1  0.25000000  0.62525300  0.37525300  1.0
  Li  Li2  1  0.62798000  0.25000000  0.87798000  1.0
  Li  Li3  1  0.75000000  0.37260100  0.62260100  1.0
  Li  Li4  1  0.75000000  0.87474700  0.12474700  1.0
  Li  Li5  1  0.87202000  0.75000000  0.62202000  1.0
  Cr  Cr6  1  0.00087000  0.00162700  0.00335600  1.0
  Cr  Cr7  1  0.00100100  0.00141300  0.49834600  1.0
  Cr  Cr8  1  0.49899900  0.99734500  0.00041200  1.0
  Cr  Cr9  1  0.49827100  0.99751400  0.49664400  1.0
  Cr  Cr10  1  0.00306700  0.50265500  0.00165400  1.0
  Cr  Cr11  1  0.00172900  0.49837300  0.49924300  1.0
  Cr  Cr12  1  0.49913000  0.50248600  0.00075700  1.0
  Cr  Cr13  1  0.49693300  0.49858700  0.49958800  1.0
  P  P14  1  0.37563700  0.12563700  0.25000000  1.0
  P  P15  1  0.75000000  0.12586700  0.37586700  1.0
  P  P16  1  0.25000000  0.37413300  0.12413300  1.0
  P  P17  1  0.37580500  0.25000000  0.62580500  1.0
  P  P18  1  0.87225200  0.25000000  0.12225200  1.0
  P  P19  1  0.12436300  0.37436300  0.75000000  1.0
  P  P20  1  0.87351900  0.62351900  0.25000000  1.0
  P  P21  1  0.12419500  0.75000000  0.87419500  1.0
  P  P22  1  0.62774800  0.75000000  0.37774800  1.0
  P  P23  1  0.75000000  0.62469200  0.87469200  1.0
  P  P24  1  0.25000000  0.87530800  0.62530800  1.0
  P  P25  1  0.62648100  0.87648100  0.75000000  1.0
  O  O26  1  0.20349600  0.10854600  0.49958200  1.0
  O  O27  1  0.40665500  0.10986700  0.10700100  1.0
  O  O28  1  0.38892600  0.00665900  0.80201100  1.0
  O  O29  1  0.20154400  0.09271200  0.20242400  1.0
  O  O30  1  0.88654300  0.08542400  0.38357300  1.0
  O  O31  1  0.90431100  0.10759600  0.11009600  1.0
  O  O32  1  0.11310200  0.19776300  0.99687200  1.0
  O  O33  1  0.29814800  0.41457600  0.30111900  1.0
  O  O34  1  0.38689800  0.38377000  0.08466100  1.0
  O  O35  1  0.41386100  0.29639100  0.80326800  1.0
  O  O36  1  0.79910900  0.30223700  0.41533900  1.0
  O  O37  1  0.60952600  0.00361700  0.70465100  1.0
  O  O38  1  0.09334500  0.20034600  0.70321200  1.0
  O  O39  1  0.69633700  0.20069600  0.08383500  1.0
  O  O40  1  0.00249900  0.39240400  0.29671500  1.0
  O  O41  1  0.88313900  0.29930400  0.99564100  1.0
  O  O42  1  0.50286600  0.29965400  0.39299900  1.0
  O  O43  1  0.70089100  0.11623000  0.50312800  1.0
  O  O44  1  0.20185200  0.50297000  0.11642700  1.0
  O  O45  1  0.39103700  0.39145400  0.59495000  1.0
  O  O46  1  0.29845600  0.50088000  0.89116800  1.0
  O  O47  1  0.99713400  0.39013300  0.79678800  1.0
  O  O48  1  0.89047400  0.59512400  0.39409000  1.0
  O  O49  1  0.50687700  0.20360900  0.61747000  1.0
  O  O50  1  0.49750100  0.79421600  0.38990400  1.0
  O  O51  1  0.10971200  0.40728800  0.60883200  1.0
  O  O52  1  0.00406700  0.61118600  0.20586500  1.0
  O  O53  1  0.70103400  0.49638300  0.10591000  1.0
  O  O54  1  0.61686100  0.61250200  0.41616500  1.0
  O  O55  1  0.79535100  0.49334100  0.88226600  1.0
  O  O56  1  0.29659100  0.88380000  0.49646300  1.0
  O  O57  1  0.49593300  0.70179700  0.60711900  1.0
  O  O58  1  0.10896300  0.70391300  0.00041800  1.0
  O  O59  1  0.99312300  0.61059400  0.69673200  1.0
  O  O60  1  0.29650400  0.79608700  0.90505000  1.0
  O  O61  1  0.90532100  0.79820300  0.29413500  1.0
  O  O62  1  0.39028800  0.99912000  0.29757600  1.0
  O  O63  1  0.20340900  0.69987200  0.58720900  1.0
  O  O64  1  0.59568900  0.70578400  0.20328500  1.0
  O  O65  1  0.61266400  0.61620000  0.91279100  1.0
  O  O66  1  0.70464900  0.58691500  0.69798900  1.0
  O  O67  1  0.88733600  0.80012800  0.00353700  1.0
  O  O68  1  0.08613900  0.88940600  0.88253000  1.0
  O  O69  1  0.11107400  0.91308500  0.61773400  1.0
  O  O70  1  0.79896600  0.90487600  0.79534900  1.0
  O  O71  1  0.61345700  0.99703000  0.19888100  1.0
  O  O72  1  0.59467900  0.88881400  0.89288100  1.0
  O  O73  1  0.80366300  0.88749800  0.50435900  1.0

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