LiCr2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-777539 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiCr2(PO4)3

MP-ID

mp-777539

Elements

Sites

Density

3.0810

g/cm³

Volume

426.70

Å³

Cell a

9.5674

Cell b

9.5674

Cell c

8.1024

α Angle

73.80

β Angle

73.80

γ Angle

37.01

Space Group

C2/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
10.20	8.6709	11.0	(1,1,0)
15.46	5.7322	100.0	(1,0,0)
18.34	4.8378	58.5	(1,0,1)
20.15	4.4068	33.9	(1,0,-1)
20.49	4.3355	46.3	(2,2,0)
21.22	4.1873	6.5	(2,1,0)
21.87	4.0635	8.8	(2,1,1)
22.22	4.0008	79.6	(1,1,2)
22.97	3.8718	32.3	(0,0,2)
25.95	3.4331	42.5	(2,2,2)
26.27	3.3930	28.3	(2,1,-1)
27.85	3.2035	19.5	(2,1,2)
27.86	3.2019	36.5	(1,1,-2)
28.93	3.0861	14.0	(3,2,1)
29.06	3.0728	1.3	(1,0,-2)
29.41	3.0368	27.3	(1,-1,0)
30.94	2.8903	29.3	(3,3,0)
31.21	2.8661	14.4	(2,0,0)
31.65	2.8272	30.2	(1,-1,1)
32.23	2.7773	43.4	(2,0,1)
32.67	2.7409	10.3	(3,2,2)
32.76	2.7337	41.2	(3,3,2)
34.60	2.5921	41.9	(3,2,-1)
34.75	2.5816	26.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.40099

eV/atom

Energy/atom

-7.78082

eV/atom

Energy above Hull

0.0987

eV/atom

Uncorrected Energy

-7.1007

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

0.8469

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.6994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8087

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlcp aaadzrgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777539

Reference Citation

The crystal structure and related material properties of LiCr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-777539, 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)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.56740672
_cell_length_b   9.56740672
_cell_length_c   8.10237432
_cell_angle_alpha   73.79548054
_cell_angle_beta   73.79548054
_cell_angle_gamma   37.01279816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2(PO4)3
_chemical_formula_sum   'Li2 Cr4 P6 O24'
_cell_volume   426.69952570
_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  0.41619400  0.58380600  0.25000000  1.0
  Li  Li1  1  0.58380600  0.41619400  0.75000000  1.0
  Cr  Cr2  1  0.04023500  0.69328200  0.09224500  1.0
  Cr  Cr3  1  0.69328200  0.04023500  0.59224500  1.0
  Cr  Cr4  1  0.30671800  0.95976500  0.40775500  1.0
  Cr  Cr5  1  0.95976500  0.30671800  0.90775500  1.0
  P  P6  1  0.50562300  0.13523800  0.22520800  1.0
  P  P7  1  0.13523800  0.50562300  0.72520800  1.0
  P  P8  1  0.86476200  0.49437700  0.27479200  1.0
  P  P9  1  0.49437700  0.86476200  0.77479200  1.0
  P  P10  1  0.95367400  0.04632600  0.25000000  1.0
  P  P11  1  0.04632600  0.95367400  0.75000000  1.0
  O  O12  1  0.76256200  0.17128600  0.40396000  1.0
  O  O13  1  0.17128600  0.76256200  0.90396000  1.0
  O  O14  1  0.05718700  0.81745900  0.23211500  1.0
  O  O15  1  0.81745900  0.05718700  0.73211500  1.0
  O  O16  1  0.35105800  0.39352500  0.16678500  1.0
  O  O17  1  0.71213900  0.00328800  0.08164400  1.0
  O  O18  1  0.58074300  0.06417500  0.40686100  1.0
  O  O19  1  0.39352500  0.35105800  0.66678500  1.0
  O  O20  1  0.00328800  0.71213900  0.58164400  1.0
  O  O21  1  0.91348900  0.61517900  0.26452000  1.0
  O  O22  1  0.06417500  0.58074300  0.90686100  1.0
  O  O23  1  0.61517900  0.91348900  0.76452000  1.0
  O  O24  1  0.38482100  0.08651100  0.23548000  1.0
  O  O25  1  0.93582500  0.41925700  0.09313900  1.0
  O  O26  1  0.08651100  0.38482100  0.73548000  1.0
  O  O27  1  0.99671200  0.28786100  0.41835600  1.0
  O  O28  1  0.60647500  0.64894200  0.33321500  1.0
  O  O29  1  0.41925700  0.93582500  0.59313900  1.0
  O  O30  1  0.28786100  0.99671200  0.91835600  1.0
  O  O31  1  0.64894200  0.60647500  0.83321500  1.0
  O  O32  1  0.18254100  0.94281300  0.26788500  1.0
  O  O33  1  0.94281300  0.18254100  0.76788500  1.0
  O  O34  1  0.82871400  0.23743800  0.09604000  1.0
  O  O35  1  0.23743800  0.82871400  0.59604000  1.0

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