Li2Cr2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-777909 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2Cr2(PO4)3

MP-ID

mp-777909

Elements

Sites

Density

2.9253

g/cm³

Volume

457.28

Å³

Cell a

8.6237

Cell b

8.6237

Cell c

8.6940

α Angle

59.82

β Angle

59.82

γ Angle

60.41

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
14.42	6.1414	49.0	(1,0,1)
14.61	6.0620	10.3	(1,1,0)
20.43	4.3470	37.5	(1,1,2)
20.47	4.3383	14.0	(1,-1,0)
20.57	4.3171	92.4	(1,0,-1)
20.60	4.3115	59.0	(2,1,1)
24.06	3.6992	87.1	(2,1,2)
24.07	3.6978	100.0	(1,-1,1)
24.30	3.6635	93.9	(2,1,0)
25.19	3.5357	10.8	(0,0,2)
25.23	3.5295	2.1	(2,2,2)
29.08	3.0707	88.9	(2,0,2)
29.47	3.0310	32.3	(2,2,0)
31.81	2.8132	15.9	(2,-1,0)
31.98	2.7990	21.7	(3,2,2)
31.98	2.7984	15.6	(3,1,1)
32.58	2.7487	25.8	(2,1,3)
32.67	2.7408	22.2	(1,-1,2)
32.94	2.7194	20.3	(2,1,-1)
35.90	2.5017	13.9	(3,2,3)
35.91	2.5006	13.6	(2,-1,-1)
35.93	2.4995	23.9	(3,0,1)
36.15	2.4847	12.5	(3,1,0)
36.16	2.4841	14.3	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.56387

eV/atom

Energy/atom

-7.76102

eV/atom

Energy above Hull

0.0323

eV/atom

Uncorrected Energy

-7.1167

eV/atom

Volume/atom

12.03

Å³

c/a Ratio

1.0082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.4156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8961

smaller = more stable mixing

VEC

4.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.644

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkjw aaadzknc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777909

Reference Citation

The crystal structure and related material properties of Li2Cr2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-777909, 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_Li2Cr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62364594
_cell_length_b   8.62364594
_cell_length_c   8.69399125
_cell_angle_alpha   59.81632948
_cell_angle_beta   59.81632948
_cell_angle_gamma   60.40596678
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr2(PO4)3
_chemical_formula_sum   'Li4 Cr4 P6 O24'
_cell_volume   457.27979102
_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  0.67630200  0.82499500  0.44714100  1.0
  Li  Li1  1  0.17500500  0.32369800  0.05285900  1.0
  Li  Li2  1  0.82499500  0.67630200  0.94714100  1.0
  Li  Li3  1  0.32369800  0.17500500  0.55285900  1.0
  Cr  Cr4  1  0.86104700  0.36110600  0.42122500  1.0
  Cr  Cr5  1  0.63889400  0.13895300  0.07877500  1.0
  Cr  Cr6  1  0.36110600  0.86104700  0.92122500  1.0
  Cr  Cr7  1  0.13895300  0.63889400  0.57877500  1.0
  P  P8  1  0.96581600  0.03418400  0.25000000  1.0
  P  P9  1  0.03418400  0.96581600  0.75000000  1.0
  P  P10  1  0.53850900  0.74691700  0.24797500  1.0
  P  P11  1  0.25308300  0.46149100  0.25202500  1.0
  P  P12  1  0.74691700  0.53850900  0.74797500  1.0
  P  P13  1  0.46149100  0.25308300  0.75202500  1.0
  O  O14  1  0.86575500  0.99181500  0.93022500  1.0
  O  O15  1  0.70006000  0.37165900  0.92222200  1.0
  O  O16  1  0.95136200  0.22229700  0.24742200  1.0
  O  O17  1  0.47246900  0.20357200  0.94357300  1.0
  O  O18  1  0.99181500  0.86575500  0.43022500  1.0
  O  O19  1  0.77770300  0.04863800  0.25257800  1.0
  O  O20  1  0.73021100  0.58151100  0.24359100  1.0
  O  O21  1  0.56202700  0.90899300  0.25851600  1.0
  O  O22  1  0.41849000  0.26978900  0.25640900  1.0
  O  O23  1  0.79642800  0.52753100  0.55642700  1.0
  O  O24  1  0.90899300  0.56202700  0.75851600  1.0
  O  O25  1  0.62834100  0.29994000  0.57777800  1.0
  O  O26  1  0.37165900  0.70006000  0.42222200  1.0
  O  O27  1  0.09100700  0.43797300  0.24148400  1.0
  O  O28  1  0.20357200  0.47246900  0.44357300  1.0
  O  O29  1  0.58151000  0.73021100  0.74359100  1.0
  O  O30  1  0.43797300  0.09100700  0.74148400  1.0
  O  O31  1  0.26978900  0.41849000  0.75640900  1.0
  O  O32  1  0.22229700  0.95136200  0.74742200  1.0
  O  O33  1  0.00818500  0.13424500  0.56977500  1.0
  O  O34  1  0.52753100  0.79642800  0.05642700  1.0
  O  O35  1  0.04863800  0.77770300  0.75257800  1.0
  O  O36  1  0.29994000  0.62834100  0.07777800  1.0
  O  O37  1  0.13424500  0.00818500  0.06977500  1.0

Get direct link