LiCr2(PO4)2

High-Entropy Materials HEA

MP-ID: mp-766419 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiCr2(PO4)2

MP-ID

mp-766419

Elements

Sites

Density

3.1827

g/cm³

Volume

627.92

Å³

Cell a

10.8578

Cell b

5.6423

Cell c

10.2580

α Angle

87.67

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
11.87	7.4533	100.0	(1,0,1)
15.72	5.6377	4.4	(0,1,0)
16.33	5.4289	3.6	(2,0,0)
17.73	5.0034	3.6	(1,1,0)
18.49	4.7975	78.0	(2,0,1)
19.15	4.6345	22.1	(1,0,2)
19.46	4.5615	1.4	(1,1,1)
20.03	4.4338	2.1	(1,1,-1)
22.97	3.8712	8.5	(0,1,2)
23.88	3.7267	6.5	(2,0,2)
23.94	3.7178	4.2	(0,1,-2)
24.13	3.6884	2.7	(2,1,1)
24.41	3.6464	12.5	(1,1,2)
25.32	3.5173	13.1	(1,1,-2)
26.11	3.4128	24.8	(3,0,1)
27.37	3.2590	18.9	(1,0,3)
29.11	3.0675	4.8	(2,1,-2)
30.23	2.9564	9.9	(3,0,2)
30.81	2.9022	7.4	(3,1,-1)
30.93	2.8916	17.9	(2,0,3)
31.16	2.8700	44.1	(1,1,3)
31.74	2.8188	1.6	(0,2,0)
32.83	2.7284	63.7	(1,2,0)
33.00	2.7145	18.6	(4,0,0)

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Energy Properties

Formation Energy/atom

-2.48761

eV/atom

Energy/atom

-7.99758

eV/atom

Energy above Hull

0.1004

eV/atom

Uncorrected Energy

-7.2673

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

0.9448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

0.7164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8740

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzffx aaaecspo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766419

Reference Citation

The crystal structure and related material properties of LiCr2(PO4)2 were obtained from the Materials Project database (MP-ID: mp-766419, 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_LiCr2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.85783100
_cell_length_b   5.64231600
_cell_length_c   10.25799962
_cell_angle_alpha   87.67346924
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2(PO4)2
_chemical_formula_sum   'Li4 Cr8 P8 O32'
_cell_volume   627.92102809
_cell_formula_units_Z   4
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  0.87468700  0.88001500  0.90354600  1.0
  Li  Li1  1  0.62531300  0.88001500  0.40354600  1.0
  Li  Li2  1  0.37468700  0.11998500  0.59645400  1.0
  Li  Li3  1  0.12531300  0.11998500  0.09645400  1.0
  Cr  Cr4  1  0.09863000  0.86936500  0.73264400  1.0
  Cr  Cr5  1  0.40137000  0.86936500  0.23264400  1.0
  Cr  Cr6  1  0.62831200  0.66072900  0.98330400  1.0
  Cr  Cr7  1  0.87168800  0.66072900  0.48330400  1.0
  Cr  Cr8  1  0.12831200  0.33927100  0.51669600  1.0
  Cr  Cr9  1  0.37168800  0.33927100  0.01669600  1.0
  Cr  Cr10  1  0.59863000  0.13063500  0.76735600  1.0
  Cr  Cr11  1  0.90137000  0.13063500  0.26735600  1.0
  P  P12  1  0.35968400  0.88179200  0.91156400  1.0
  P  P13  1  0.14031600  0.88179200  0.41156400  1.0
  P  P14  1  0.60728100  0.63799100  0.66135800  1.0
  P  P15  1  0.89271900  0.63799100  0.16135800  1.0
  P  P16  1  0.10728100  0.36200900  0.83864200  1.0
  P  P17  1  0.39271900  0.36200900  0.33864200  1.0
  P  P18  1  0.85968400  0.11820800  0.58843600  1.0
  P  P19  1  0.64031600  0.11820800  0.08843600  1.0
  O  O20  1  0.19201600  0.94022300  0.54929000  1.0
  O  O21  1  0.93569900  0.89157600  0.63259900  1.0
  O  O22  1  0.30798400  0.94022300  0.04929000  1.0
  O  O23  1  0.56430100  0.89157600  0.13259900  1.0
  O  O24  1  0.52844600  0.87494100  0.64754400  1.0
  O  O25  1  0.26296500  0.83564500  0.80917600  1.0
  O  O26  1  0.97155400  0.87494100  0.14754400  1.0
  O  O27  1  0.23703500  0.83564500  0.30917600  1.0
  O  O28  1  0.44578300  0.66470200  0.92724100  1.0
  O  O29  1  0.05421700  0.66470200  0.42724100  1.0
  O  O30  1  0.68001600  0.64549700  0.79171700  1.0
  O  O31  1  0.81998400  0.64549700  0.29171700  1.0
  O  O32  1  0.69475400  0.64100000  0.54207800  1.0
  O  O33  1  0.02672400  0.59162600  0.83721500  1.0
  O  O34  1  0.80524600  0.64100000  0.04207800  1.0
  O  O35  1  0.47327600  0.59162600  0.33721500  1.0
  O  O36  1  0.52672400  0.40837400  0.66278500  1.0
  O  O37  1  0.19475400  0.35900000  0.95792200  1.0
  O  O38  1  0.97327600  0.40837400  0.16278500  1.0
  O  O39  1  0.30524600  0.35900000  0.45792200  1.0
  O  O40  1  0.18001600  0.35450300  0.70828300  1.0
  O  O41  1  0.31998400  0.35450300  0.20828300  1.0
  O  O42  1  0.94578300  0.33529800  0.57275900  1.0
  O  O43  1  0.55421700  0.33529800  0.07275900  1.0
  O  O44  1  0.76296500  0.16435500  0.69082400  1.0
  O  O45  1  0.02844600  0.12505900  0.85245600  1.0
  O  O46  1  0.73703500  0.16435500  0.19082400  1.0
  O  O47  1  0.47155400  0.12505900  0.35245600  1.0
  O  O48  1  0.43569900  0.10842400  0.86740100  1.0
  O  O49  1  0.69201600  0.05977700  0.95071000  1.0
  O  O50  1  0.06430100  0.10842400  0.36740100  1.0
  O  O51  1  0.80798400  0.05977700  0.45071000  1.0

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