Li4Mn2CrNi3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775171 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn2CrNi3(PO4)6

MP-ID

mp-775171

Elements

Sites

Density

3.3701

g/cm³

Volume

460.97

Å³

Cell a

8.4735

Cell b

8.5529

Cell c

8.5542

α Angle

62.12

β Angle

62.43

γ Angle

62.38

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
12.34	7.1740	1.0	(0,1,0)
14.49	6.1114	3.3	(1,1,0)
14.50	6.1072	2.4	(1,0,1)
20.12	4.4129	100.0	(0,1,-1)
20.12	4.4125	90.5	(1,0,-1)
20.14	4.4088	90.0	(1,-1,0)
20.80	4.2712	20.2	(1,1,2)
20.80	4.2707	20.2	(1,2,1)
20.99	4.2326	17.7	(2,1,1)
23.88	3.7262	55.8	(0,1,2)
23.89	3.7243	50.4	(0,2,1)
24.00	3.7081	55.9	(1,2,0)
24.00	3.7075	50.9	(1,0,2)
24.12	3.6890	50.0	(2,1,0)
24.14	3.6866	54.6	(2,0,1)
24.81	3.5893	11.7	(0,0,2)
24.82	3.5870	11.0	(0,2,0)
24.98	3.5641	9.9	(2,0,0)
28.97	3.0819	13.2	(0,2,2)
29.23	3.0557	11.3	(2,2,0)
29.25	3.0536	11.4	(2,0,2)
31.22	2.8647	10.8	(1,0,-2)
31.25	2.8621	9.7	(1,-2,0)
31.25	2.8620	9.7	(0,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.37129

eV/atom

Energy/atom

-7.47622

eV/atom

Energy above Hull

0.0887

eV/atom

Uncorrected Energy

-6.7401

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.0095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039060

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

1.2576

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4557

J/mol·K

Ω Parameter

0.4072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8948

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.910

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7019

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzgak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775171

Reference Citation

The crystal structure and related material properties of Li4Mn2CrNi3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775171, 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_Li4Mn2CrNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47354400
_cell_length_b   8.55289761
_cell_length_c   8.55419339
_cell_angle_alpha   62.11794274
_cell_angle_beta   62.43420907
_cell_angle_gamma   62.38150525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2CrNi3(PO4)6
_chemical_formula_sum   'Li4 Mn2 Cr1 Ni3 P6 O24'
_cell_volume   460.97469862
_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  0.25175300  0.64465200  0.85469600  1.0
  Li  Li1  1  0.73548400  0.35949400  0.14302400  1.0
  Li  Li2  1  0.35940500  0.14326500  0.73605200  1.0
  Li  Li3  1  0.14362300  0.73496300  0.35921300  1.0
  Mn  Mn4  1  0.98472900  0.00286600  0.99616500  1.0
  Mn  Mn5  1  0.51172400  0.50114600  0.49574100  1.0
  Cr  Cr6  1  0.14489600  0.14452600  0.14866200  1.0
  Ni  Ni7  1  0.85576200  0.85476900  0.85364000  1.0
  Ni  Ni8  1  0.64474100  0.64594300  0.64423300  1.0
  Ni  Ni9  1  0.35381300  0.34993400  0.35402900  1.0
  P  P10  1  0.95248300  0.54767300  0.25171000  1.0
  P  P11  1  0.54861800  0.25036600  0.95311700  1.0
  P  P12  1  0.25101700  0.95162800  0.54942300  1.0
  P  P13  1  0.75182300  0.04338500  0.45785400  1.0
  P  P14  1  0.45223800  0.75086400  0.04316700  1.0
  P  P15  1  0.04849100  0.45746000  0.75267400  1.0
  O  O16  1  0.88549300  0.49355400  0.69939100  1.0
  O  O17  1  0.69319400  0.88827700  0.48491300  1.0
  O  O18  1  0.95159700  0.73219000  0.08284000  1.0
  O  O19  1  0.46343700  0.69497100  0.89204200  1.0
  O  O20  1  0.98720600  0.38624300  0.19124700  1.0
  O  O21  1  0.75829800  0.56520000  0.40513000  1.0
  O  O22  1  0.73929600  0.09407100  0.93090700  1.0
  O  O23  1  0.54438700  0.41685700  0.76646400  1.0
  O  O24  1  0.81177400  0.01439500  0.61191000  1.0
  O  O25  1  0.40240000  0.75361200  0.56954800  1.0
  O  O26  1  0.90957900  0.06905200  0.25723200  1.0
  O  O27  1  0.61475100  0.80579000  0.00276300  1.0
  O  O28  1  0.38646000  0.18694200  0.99058500  1.0
  O  O29  1  0.09737000  0.92661200  0.74496900  1.0
  O  O30  1  0.59610000  0.24271000  0.43175300  1.0
  O  O31  1  0.18869600  0.98576300  0.38970900  1.0
  O  O32  1  0.43218900  0.59463300  0.24186300  1.0
  O  O33  1  0.25324500  0.91095200  0.07167600  1.0
  O  O34  1  0.24631700  0.42943600  0.59508600  1.0
  O  O35  1  0.03350300  0.60820800  0.81041900  1.0
  O  O36  1  0.52319100  0.31249400  0.10745000  1.0
  O  O37  1  0.06870800  0.25732200  0.91175700  1.0
  O  O38  1  0.31435500  0.10500100  0.52364500  1.0
  O  O39  1  0.10785800  0.51978400  0.31630300  1.0

Get direct link