Li4CrNi5(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759831 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4CrNi5(PO4)6

MP-ID

mp-759831

Elements

Sites

Density

3.5167

g/cm³

Volume

445.30

Å³

Cell a

8.3100

Cell b

8.3871

Cell c

8.3940

α Angle

63.21

β Angle

63.54

γ Angle

63.62

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
14.54	6.0933	2.7	(0,1,1)
14.67	6.0366	9.9	(1,0,1)
14.70	6.0281	8.9	(1,1,0)
20.18	4.4001	88.9	(1,-1,0)
20.19	4.3975	89.1	(1,0,-1)
20.20	4.3971	100.0	(0,1,-1)
21.23	4.1849	13.3	(1,1,2)
21.25	4.1814	13.3	(1,2,1)
21.44	4.1451	12.9	(2,1,1)
24.13	3.6881	45.0	(0,1,2)
24.14	3.6875	48.8	(0,2,1)
24.26	3.6690	47.1	(1,0,2)
24.29	3.6648	43.9	(1,2,0)
24.39	3.6501	43.7	(2,0,1)
24.41	3.6465	47.3	(2,1,0)
24.97	3.5660	12.9	(0,0,2)
24.98	3.5653	13.2	(0,2,0)
25.14	3.5429	12.1	(2,0,0)
26.84	3.3223	1.3	(2,2,2)
29.31	3.0467	6.8	(0,2,2)
29.60	3.0183	5.4	(2,0,2)
29.64	3.0140	5.4	(2,2,0)
31.34	2.8546	8.3	(1,-2,0)
31.35	2.8534	7.9	(1,0,-2)

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Energy Properties

Formation Energy/atom

-2.26808

eV/atom

Energy/atom

-7.20391

eV/atom

Energy above Hull

0.0881

eV/atom

Uncorrected Energy

-6.4241

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

1.0101

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7563

J/mol·K

Ω Parameter

0.4241

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8738

smaller = more stable mixing

VEC

4.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7291

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzsxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759831

Reference Citation

The crystal structure and related material properties of Li4CrNi5(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759831, 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_Li4CrNi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30995200
_cell_length_b   8.38708228
_cell_length_c   8.39397324
_cell_angle_alpha   63.20949318
_cell_angle_beta   63.54433971
_cell_angle_gamma   63.61548774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CrNi5(PO4)6
_chemical_formula_sum   'Li4 Cr1 Ni5 P6 O24'
_cell_volume   445.29588892
_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  0.74763900  0.14578900  0.35629700  1.0
  Li  Li1  1  0.26827400  0.85201600  0.64427900  1.0
  Li  Li2  1  0.64252100  0.26837600  0.85453100  1.0
  Li  Li3  1  0.85355200  0.64263300  0.26928700  1.0
  Cr  Cr4  1  0.85552400  0.85333000  0.85445100  1.0
  Ni  Ni5  1  0.00944700  0.00313500  0.99813400  1.0
  Ni  Ni6  1  0.35821300  0.35529000  0.35620200  1.0
  Ni  Ni7  1  0.49363800  0.50228600  0.49887200  1.0
  Ni  Ni8  1  0.14139700  0.14446500  0.14627300  1.0
  Ni  Ni9  1  0.64473100  0.64757000  0.64811700  1.0
  P  P10  1  0.05591000  0.74571300  0.44753300  1.0
  P  P11  1  0.44321900  0.05077600  0.75162600  1.0
  P  P12  1  0.74899500  0.44678800  0.05098900  1.0
  P  P13  1  0.24857400  0.54695900  0.95258100  1.0
  P  P14  1  0.55319000  0.95366700  0.24955100  1.0
  P  P15  1  0.94607700  0.24801600  0.54554800  1.0
  O  O16  1  0.47178400  0.89591600  0.68376800  1.0
  O  O17  1  0.67852400  0.47579500  0.89782800  1.0
  O  O18  1  0.89883700  0.67694800  0.47629200  1.0
  O  O19  1  0.05431800  0.91089200  0.25872600  1.0
  O  O20  1  0.01446300  0.81335500  0.60954900  1.0
  O  O21  1  0.25142300  0.59739400  0.43186100  1.0
  O  O22  1  0.24918900  0.07325500  0.90300900  1.0
  O  O23  1  0.45220700  0.23985100  0.58988100  1.0
  O  O24  1  0.17486700  0.39422600  0.98931200  1.0
  O  O25  1  0.60349600  0.43014100  0.25129900  1.0
  O  O26  1  0.09589500  0.75043500  0.92724700  1.0
  O  O27  1  0.39059800  0.00354900  0.18470200  1.0
  O  O28  1  0.60667700  0.00757300  0.82209200  1.0
  O  O29  1  0.89829600  0.24785200  0.07335200  1.0
  O  O30  1  0.39948600  0.56812600  0.75243300  1.0
  O  O31  1  0.81855600  0.60733000  0.01123700  1.0
  O  O32  1  0.56852000  0.75384300  0.40211500  1.0
  O  O33  1  0.75556100  0.92253600  0.09372200  1.0
  O  O34  1  0.74764800  0.40242200  0.57342200  1.0
  O  O35  1  0.95940800  0.18176000  0.39722700  1.0
  O  O36  1  0.92714700  0.09347300  0.74901800  1.0
  O  O37  1  0.11149200  0.30616100  0.50191300  1.0
  O  O38  1  0.31642800  0.51394700  0.10728500  1.0
  O  O39  1  0.54427800  0.10340900  0.31143700  1.0

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